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solid #e1e1e1;margin-top:10px;}.msgBodyReplyListTop{border-top:0;}.reply_like_num{float:right;font-size:14px;color:#c7c7c7;}.msgData{margin-top:20px;color:#626262;}.msgData span{font-size:14px;padding-right:15px;}.msgData .likes{float:right;padding-right:0;}.js_text_content p{font-size:18px;}.rich_media_meta_link{font-size:15px;}blockquote {padding-left: 10px;border-left: 3px solid #dbdbdb;color: rgba(0,0,0,0.5);font-size: 15px;padding-top: 4px;margin: 1em 0;}.video_iframe{width:500px;height:400px;}.blockquote_info{color:#b5b5b5;margin-top:10px;}#copyright_logo{color:#bdbdbd;}.rich_media_meta_list{margin-bottom:10px;}.reprint{background:#efefef;border-radius:5px;padding:8px;color:#1f1f1f;}.reprint a{word-break:break-all;}.topic{color:#8e8e8e;background:#f7f7f7;border-radius:5px;padding:10px 8px;}.topic a{padding-right:5px;}.topic p{margin-bottom:5px;}\n<\/style>\n<link href=\"https:\/\/www.juyifx.cn\/config\/css\/wxArticle.css\" rel=\"stylesheet\"\/>\n<\/head><script>\nvar 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\/><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u5927\u5bb6\u597d\uff0c\u5728\u524d\u9762\u7684\u5185\u5bb9\u4e2d\u5c0f\u679c\u7ed9\u5927\u5bb6\u5206\u4eab\u4e86\u5982\u4f55\u5b9a\u4e49\u6d3b\u6027\u4f4d\u70b9\u3001Libdock\u5206\u5b50\u5bf9\u63a5\u7684\u8be6\u7ec6\u53c2\u6570\u4ecb\u7ecd\u4ee5\u53ca\u64cd\u4f5c\u6d41\u7a0b\u548cDiscovery studio\u63d0\u4f9b\u7684\u5404\u9879\u5206\u5b50\u5bf9\u63a5\u529f\u80fd\u4ee5\u53ca\u5982\u4f55\u67e5\u770b\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\uff0c\u76f8\u4fe1\u5c0f\u4f19\u4f34\u4eec\u90fd\u662f\u6536\u83b7\u6ee1\u6ee1\u3002<\/span><\/p>\n\u4f46\u662f\u5982\u679c\u60f3\u8981\u6210\u957f\u4e3a\u5927\u795e\uff0c\u5206\u5b50\u5bf9\u63a5\u53ea\u638c\u63e1Libdock\u4e00\u79cd\u662f\u8fdc\u8fdc\u4e0d\u591f\u7684\u3002\u90a3\u4e48\u8fd9\u4e00\u6b21\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u5206\u4eab\u4e00\u4e0bGOLD\u5206\u5b50\u5bf9\u63a5\u8be6\u7ec6\u6559\u7a0b\u3002\u5e9f\u8bdd\u4e0d\u591a\u8bf4\uff0c\u6211\u4eec\u76f4\u63a5\u5f00\u59cb\u5427~<\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u5168\u90e8\u53c2\u6570\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014628\" data-ratio=\"1.963531669865643\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/2_v0Npp18vu31aEXG0ibVfPYSnUUrP7w.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS901rrWzbVWdBJiceexIEd9j1oNMv0Npp18vu31aEXG0ibVfPYSnUUrP7w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"521\" height=\"1099.5899658203125\" width=\"560.010009765625\" \/><\/span> <\/span><o:page><\/o:page><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014624\" data-ratio=\"1.9540229885057472\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/3_4eUibqE5ibzyxFcYrS6OuIJn47FicA.png?resize=560%2C1094\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9ugovc9KPeriae4icHsRKLDP2M7box4eUibqE5ibzyxFcYrS6OuIJn47FicA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"522\" height=\"1094 .27001953125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span> <\/span><o:page><\/o:page><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u5b98\u65b9\u6587\u6863:<\/span><\/p>\n<span style=\"font-variant-numeric: normal;font-variant-east-asian: normal;font-variant-alternates: normal;font-variant-position: normal;font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;font-size: 16px;\"> <o:p> <\/o:p><\/span> <\/span><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014627\" data-ratio=\"1.417890520694259\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/4_B4g0jGDRKmZIv7sxwEhs5cyFcPtwpQ.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9IQPAqJfKdtlkeljXcXSUxwtRB4g0jGDRKmZIv7sxwEhs5cyFcPtwpQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"749\" height=\"794.030029296875\" width=\"560.010009765625\" \/><\/span><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014625\" data-ratio=\"1.4069148936170213\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/5_blWia5G0fZegPB6ia1MRX5Bcs3ojeA.png?resize=560%2C787\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9NK7kciboR5jySgiaIL0uxpbv3iccUiblWia5G0fZegPB6ia1MRX5Bcs3ojeA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"787 .8800048828125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014626\" data-ratio=\"0.5756358768406962\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/6_b1znqFkIX5FUZ4AtPVPeiab5SAnf2Q.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9vxBEQ0icoIZTC0Lzu7VdlmGw2sib1znqFkIX5FUZ4AtPVPeiab5SAnf2Q\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"747\" height=\"322.3599853515625\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGOLD 5.2\u7528\u6237\u624b\u518c\uff1a<\/span>Protein\u2013ligand Docking in | CCDC (cam.ac.uk)<\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u53c2\u6570\u5b98\u65b9\u6587\u6863\uff1a<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014630\" data-ratio=\"1.411451398135819\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/7_nt7kDyG6H21kSfh04vhnHdeKRtarHA.png?resize=560%2C790\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9E2Xia40yGibPP2p6ZrGNmGB0iaZnt7kDyG6H21kSfh04vhnHdeKRtarHA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"790 .4200439453125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014629\" data-ratio=\"1.0467914438502675\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/8_OgDjWVe5zef822kgM3XmRhEMqFzyxw.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9AX6TaSC3dm3LdmrBmozo16vLOgDjWVe5zef822kgM3XmRhEMqFzyxw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"748\" height=\"586.2100219726562\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014631\" data-ratio=\"1.4106666666666667\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/9_zotK1b6ec8tmN42Jxck5KDicXulsxA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9wVNKw8KWyBn9LnYmQ001qNQBibzotK1b6ec8tmN42Jxck5KDicXulsxA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"750\" height=\"789.989990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014632\" data-ratio=\"1.1303191489361701\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/10_KL48cPYJOgXAUQ7WiaxFZia3zRvvAg.png?resize=560%2C632\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9rwdYTcJdCRzv4xKSjmfANjfKJuKL48cPYJOgXAUQ7WiaxFZia3zRvvAg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"632 .989990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014633\" data-ratio=\"1.1122994652406417\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/11_fIJMqoicdRGjYnykvMbToILsukWqcw.png?resize=560%2C622\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9AODffMj4TYx1FPhEib6iaLspd7IfIJMqoicdRGjYnykvMbToILsukWqcw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"748\" height=\"622 .9000244140625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014638\" data-ratio=\"1.3302263648468708\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/12_EUeOWRDaRYavicaxtOI7ib8Lk3zJUg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9qHmfm77ycjvjHkaNmiaJz2eattiaEUeOWRDaRYavicaxtOI7ib8Lk3zJUg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"744.9400024414062\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014634\" data-ratio=\"1.2805851063829787\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/13_Burvyr9AoC1XyYhjjLoVUfniazhc3w.png?resize=560%2C717\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9TicicKdiauQnqnM0SxAH5EdOLkogBurvyr9AoC1XyYhjjLoVUfniazhc3w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"717 .1400146484375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014637\" data-ratio=\"1.1742627345844503\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/14_jCQqtKHlPMlUqs1s5Y6ASia5SZV2XA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9hiaEzeyzOBOibI4DJRKgYN7gseqjCQqtKHlPMlUqs1s5Y6ASia5SZV2XA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"746\" height=\"657.5999755859375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014635\" data-ratio=\"1.218958611481976\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/15_69p8WhBT3CoPpcg8oy1PDE1O9g7AAQ.png?resize=560%2C682\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9zvEutFriaTo4KEPSDpSxMB4wr69p8WhBT3CoPpcg8oy1PDE1O9g7AAQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"749\" height=\"682 .6300048828125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014636\" data-ratio=\"1.3943472409152087\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/16_1PkhSdpkYRBBYRqVqAibg5SwU1W7Ng.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS93nGEZ2tCn8XyPvte7AhmEnZUT1PkhSdpkYRBBYRqVqAibg5SwU1W7Ng\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"743\" height=\"780.8499755859375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n <\/span><o:p style=\"font-size: 12pt;font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;\"> <\/span><\/o:p><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014639\" data-ratio=\"0.312\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/17_jhkhUGyzEJqmVluZJDkC4MIZJLluOg.png?resize=560%2C174\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9U9Bd1QeibBps6940ysHH7yyOiajhkhUGyzEJqmVluZJDkC4MIZJLluOg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"750\" height=\"174 .72000122070312\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n\u53c2\u6570\u8be6\u89e3\uff1a<\/span><\/strong><\/span><\/p>\n\u4e0b\u9762\u5c0f\u679c\u5c31\u7ed9\u5c0f\u4f19\u4f34\u4eec\u8be6\u7ec6\u4ecb\u7ecd\u4e00\u4e0bGOLD\u7684\u5404\u9879\u53c2\u6570\u4fe1\u606f\u4ee5\u53ca\u5e94\u8be5\u5982\u4f55\u8bbe\u5b9a\uff1a<\/span><\/p>\n\u57fa\u7840\u8bbe\u7f6e\uff1a<\/span><\/strong><\/span><\/p>\nInput Receptor\uff1a\u9009\u62e9\u53d7\u4f53\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u86cb\u767d\u540d:\u86cb\u767d\u540d;\uff08\u6ce8\u610f\uff1a\u53d7\u4f53\u4e0d\u5e94\u5305\u542b\u4ea4\u66ff\u6784\u8c61\uff09<\/span><\/p>\nFlexible Side Chains\uff1a\u5f53\u8fdb\u884c\u67d0\u4e9b\u5206\u5b50\u6a21\u62df\u6216\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u8ba1\u7b97\u65f6\uff0c\u53ef\u4ee5\u5141\u8bb8\u4e00\u4e9b\u6c28\u57fa\u9178\u6b8b\u57fa\u4e0d\u4fdd\u6301\u56fa\u5b9a\u7684\u6784\u8c61\u800c\u53d1\u751f\u65cb\u8f6c\u6216\u53d8\u52a8\uff0c\u4ece\u800c\u66f4\u597d\u5730\u6a21\u62df\u5206\u5b50\u6216\u86cb\u767d\u8d28\u5728\u4e0d\u540c\u73af\u5883\u4e0b\u7684\u67d4\u6027\u884c\u4e3a\u3002<\/span><\/p>\n\u5728Discovery Studio\u8f6f\u4ef6\u4e2d\uff0c\u6211\u4eec\u53ef\u4ee5\u9009\u62e9\u4e00\u4e2a\u5305\u542b\u4f60\u6240\u9700\u6b8b\u57fa\u7684\u7fa4\u7ec4\u3002\u800c\u5728Pipeline Pilot\u4e2d\uff0c\u6211\u4eec\u9700\u8981\u901a\u8fc7\u6307\u5b9a\u94fe\u7684\u540d\u79f0\u3001\u6b8b\u57fa\u7684\u540d\u79f0\u3001\u6b8b\u57fa\u7684\u5e8f\u53f7\u548c\u63d2\u5165\u4ee3\u7801\uff08\u53ef\u9009\uff09\u6765\u5b9a\u4e49\u6b8b\u57fa\u3002\uff08\u4f8b\u5982\uff0cA:TYR33\u8868\u793a\u94feA\u4e0a\u7684TYR\u6b8b\u57fa\u7684\u7b2c33\u4e2a\u6b8b\u57fa\uff0cA:LEU44\u8868\u793a\u94feA\u4e0a\u7684LEU\u6b8b\u57fa\u7684\u7b2c44\u4e2a\u6b8b\u57fa\u3002\uff09<\/span><\/p>\n\uff08\u6ce8\uff1a\u5728\u8fdb\u884c\u7279\u5b9a\u7684\u5bf9\u63a5\u8ba1\u7b97\u65f6\uff0c\u53ef\u80fd\u4e0d\u652f\u6301\u540c\u65f6\u5bf9\u591a\u4e2a\u53d7\u4f53\u8fdb\u884c\u5bf9\u63a5\u3002\uff09<\/span><\/p>\nGOLD\u8f6f\u4ef6\u5185\u90e8\u5305\u542b\u4e86\u4e00\u4e2arotamer\u5e93\u6587\u4ef6\uff0c\u5176\u4e2d\u8bb0\u5f55\u4e86\u5e38\u89c1\u6c28\u57fa\u9178\u4fa7\u94fe\u7684\u65cb\u8f6c\u6784\u8c61\u4fe1\u606f\u3002<\/span><\/p>\nInput Receptor Fix All Bonds\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\uff0c\u53d7\u4f53\u4e2d\u7684\u4e1d\u6c28\u9178\u3001\u82cf\u6c28\u9178\u3001\u8d56\u6c28\u9178NH3+\u548c\u916a\u6c28\u9178\u7f9f\u57fa\u56e2\u5c06\u88ab\u8fdb\u884c\u4f18\u5316\uff08\u65cb\u8f6c\uff09\u3002\u5982\u679c\u4e0d\u5e0c\u671b\u8fdb\u884c\u8fd9\u79cd\u65cb\u8f6c\uff0c\u53ef\u4ee5\u5c06\u8be5\u503c\u8bbe\u7f6e\u4e3aTrue\u4ee5\u7981\u7528\u3002<\/span><\/p>\nInput Ligands\uff1a\u9009\u62e9\u5bf9\u63a5\u7684\u5c0f\u5206\u5b50\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u5c0f\u5206\u5b50\u540d:All;<\/span> <\/span><o:page><\/o:page><\/p>\nInput Site Sphere\uff1a\u53c2\u6570\u4e3a\u5b9a\u4e49\u597d\u7684\u6d3b\u6027\u4f4d\u70b9\u7684\u5750\u6807\uff1b\u5c0f\u4f19\u4f34\u4eec\u53ef\u4ee5\u5728\u524d\u9762\u5b9a\u4e49\u6d3b\u6027\u4f4d\u70b9\u65f6\u67e5\u770b\u6bcf\u4e2a\u4f4d\u70b9\u7684\u5750\u6807\uff0c\u4ece\u800c\u5728\u8fd9\u91cc\u8fdb\u884c\u9009\u62e9\u3002\u8fd9\u4e00\u9879\u4e5f\u53ef\u4ee5\u586b\u5199\u7a7a\u767d\uff0c\u5728\u4e0b\u4e00\u9879Input Site Atoms\u4e2d\u901a\u8fc7\u53d7\u4f53\u539f\u5b50\u7d22\u5f15\u9009\u62e9\u3002<\/span><\/p>\nInput Site Atoms\uff1a\u9009\u62e9\u5305\u542b\u6240\u9700\u539f\u5b50\u7684\u7fa4\u7ec4\u5373\u53ef\u5b9a\u4e49\u7ed3\u5408\u4f4d\u70b9\u3002<\/span><\/p>\n\u9002\u5e94\u5ea6\u51fd\u6570\uff1a<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014641\" data-ratio=\"0.6724806201550387\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/18_m7huiamHZfqqwoEWbwrrdYGfMdRHxA.png?resize=560%2C376\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS98cDMrfmjYQwotVx406CYmLnlicm7huiamHZfqqwoEWbwrrdYGfMdRHxA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"516\" height=\"376 .5899658203125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nFitness Function\uff1a\u7528\u4e8e\u8bc4\u4f30\u6216\u8ba1\u7b97\u5728\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4e0d\u540c\u6784\u8c61\uff08\u59ff\u6001\uff09\u7684\u8d28\u91cf\u6216\u9002\u5e94\u6027\u3002GOLD\u63d0\u4f9b\u56db\u79cd\u8bc4\u5206\u51fd\u6570\uff1aGoldscore, Chemscore, ASP, CHEMPLP\u3002<\/span><\/p>\nGoldscore\uff1a\u662fGOLD\u8f6f\u4ef6\u63d0\u4f9b\u7684\u539f\u59cb\u8bc4\u5206\u51fd\u6570\u3002\u5b83\u7ecf\u8fc7\u4f18\u5316\uff0c\u7528\u4e8e\u9884\u6d4b\u914d\u4f53\u7ed3\u5408\u4f4d\u7f6e\uff0c\u5e76\u8003\u8651\u4e86\u6c22\u952e\u80fd\u3001\u8303\u5fb7\u534e\u80fd\u548c\u914d\u4f53\u626d\u66f2\u5e94\u53d8\u7b49\u56e0\u7d20\u3002<\/span><\/p>\nChemscore\uff1a\u901a\u8fc7\u56de\u5f52\u5206\u6790\u7ed3\u5408\u4eb2\u548c\u529b\u6570\u636e\u8fdb\u884c\u8bad\u7ec3\uff0c\u4f30\u8ba1\u914d\u4f53\u7ed3\u5408\u65f6\u53d1\u751f\u7684\u603b\u81ea\u7531\u80fd\u53d8\u5316\u3002<\/span><\/p>\nASP\uff1aAstex Statistical Potential (ASP) \u662f\u4ece\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u6570\u636e\u5e93\u4e2d\u5f97\u51fa\u7684\u539f\u5b50-\u539f\u5b50\u52bf\u80fd\uff0c\u53ef\u4e0e\u5176\u4ed6\u8bc4\u5206\u52bf\u80fd\uff08\u5982PMF\u548cDrugscore\uff09\u8fdb\u884c\u6bd4\u8f83\u3002ASP\u5177\u6709\u4e0eChemscore\u548cGoldscore\u76f8\u5f53\u7684\u51c6\u786e\u6027\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nCHEMPLP\uff1aPiecewise Linear Potential \u662f\u4e00\u79cd\u9488\u5bf9\u4f4d\u59ff\u9884\u6d4b\u8fdb\u884c\u4f18\u5316\u7684\u7ecf\u9a8c\u9002\u5e94\u5ea6\u51fd\u6570\u3002Piecewise Linear Potential (PLP) \u7528\u4e8e\u5efa\u6a21\u86cb\u767d\u8d28\u548c\u914d\u4f53\u4e4b\u95f4\u7684\u7acb\u4f53\u4e92\u8865\u6027\uff0c\u800cCHEMPLP\u8fd8\u8003\u8651\u4e86Chemscore\u4e2d\u57fa\u4e8e\u8ddd\u79bb\u548c\u89d2\u5ea6\u7684\u6c22\u952e\u548c\u91d1\u5c5e\u952e\u7ed3\u5408\u9879\u3002<\/span><\/p>\n<img decoding=\"async\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014657\" data-ratio=\"0.38981481481481484\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/19_IWicymEetCc6Enf2BkUE4Yz1Ya5e5w.png?w=640\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAyuYsqlJnQUJvnS2iciaDibtfbdV0VmHlriaSjYwjFPLp1BLjokHIWicymEetCc6Enf2BkUE4Yz1Ya5e5w\/640?wx_fmt=png&wxfrom=5&wx_lazy=1&wx_co=1'\" data-w=\"1080\" data-recalc-dims=\"1\" \/><\/span><\/p>\n\u9057\u4f20\u7b97\u6cd5\uff1a<\/span><\/strong><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014643\" data-ratio=\"0.44180225281602004\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/20_3ocIxjDPZqjicbd7GB2fwrsdJxWXyQ.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9XTNVrpTdCN9qSElUGrFz8yiarE3ocIxjDPZqjicbd7GB2fwrsdJxWXyQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"799\" height=\"247.41000366210938\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGA Parameters\uff1a\u9884\u5b9a\u4e49\u7684\u9057\u4f20\u7b97\u6cd5\uff08Genetic Algorithm\uff09\uff0c\u7528\u4e8e\u63a7\u5236\u7ed3\u679c\u7684\u901f\u5ea6\u548c\u8d28\u91cf\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u51e0\u4e2a\u9009\u9879\u4f9b\u5927\u5bb6\u9009\u62e9\uff1a<\/span><\/p>\nGOLD Default\uff1a\u5177\u6709\u8f83\u9ad8\u7684\u9884\u6d4b\u51c6\u786e\u6027\uff0c\u4f46\u76f8\u5bf9\u8f83\u6162\u3002<\/span><\/p>\n2 times speed up, 3 times speed up, 7-8 times speed up\uff1a\u4e24\u500d\u3001\u4e09\u500d\u548c\u4e03\u5230\u516b\u500d\u7684\u5bf9\u63a5\u901f\u5ea6\u3002<\/span><\/p>\nAutomatic\uff1a\u81ea\u52a8\u53c2\u6570\u8bbe\u7f6e\u3002<\/span><\/p>\nAutomatic Library Screening\uff1a\u6700\u5feb\u7684\u8bbe\u7f6e\uff0c\u56e0\u6b64\u53ef\u9760\u6027\u8f83\u4f4e\u3002Automatic Virtual Screening\uff1a\u9002\u7528\u4e8e\u5e38\u89c4\u5de5\u4f5c\uff0c\u901a\u5e38\u4e0e\u8f83\u6162\u7684\u8bbe\u7f6e\u5177\u6709\u53ef\u6bd4\u8f83\u7684\u9884\u6d4b\u51c6\u786e\u6027\uff0c\u9664\u975e\u914d\u4f53\u5177\u6709\u5927\u91cf\u53ef\u65cb\u8f6c\u7684\u626d\u66f2\u3002<\/span><\/p>\nAutomatic Default\uff1aGOLD\u5c06\u5c1d\u8bd5\u4e3a\u6bcf\u4e2a\u914d\u4f53\u5e94\u7528\u6700\u4f73\u8bbe\u7f6e\u3002<\/span><\/p>\n Automatic Very Flexible\uff1a\u4e00\u822c\u7528\u4e8e\u5927\u578b\u9ad8\u5ea6\u7075\u6d3b\u7684\u914d\u4f53\u3002\u8be5\u8bbe\u7f6e\u9884\u6d4b\u51c6\u786e\u6027\u8f83\u9ad8\uff0c\u4f46\u76f8\u5bf9\u8f83\u6162\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nGA Automatic Search Efficiency\uff1a\u63a7\u5236\u5bf9\u63a5\u901f\u5ea6\u548c\u9884\u6d4b\u51c6\u786e\u6027\u7684\u53c2\u6570\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u4f1a\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002\u8be5\u53c2\u6570\u53ef\u8bbe\u7f6e\u572810%\u548c200%\u4e4b\u95f4\u3002<\/span><\/p>\n\u5f53\u9009\u62e9\u81ea\u52a8\u8bbe\u7f6e\u65f6\uff0cGA\u53c2\u6570\u5c06\u6839\u636e\u6bcf\u4e2a\u914d\u4f53\u8fdb\u884c\u5b9e\u65f6\u786e\u5b9a\uff0c\u5e76\u8fdb\u884c\u4f18\u5316\u3002\u7531\u4e8e\u9057\u4f20\u7b97\u6cd5\u4f9d\u8d56\u4e8e\u53d8\u5316\u6765\u5bfb\u627e\u89e3\u51b3\u65b9\u6848\uff0c\u9650\u5236\u64cd\u4f5c\u6b21\u6570\u4f1a\u4f7f\u641c\u7d22\u7a7a\u95f4\u66f4\u53d7\u9650\u5236\u3002\u8be5\u53c2\u6570\u5141\u8bb8\u6211\u4eec\u51cf\u5c11\u641c\u7d22\u7a7a\u95f4\u7684\u8986\u76d6\u8303\u56f4\uff0c\u4ece\u800c\u589e\u52a0\u5bf9\u63a5\u901f\u5ea6\u3002<\/span><\/p>\n\u5982\u679c\u9700\u8981\u66f4\u5feb\u7684\u5bf9\u63a5\u65f6\u95f4\uff0c\u53ef\u4ee5\u964d\u4f4e\u641c\u7d22\u6548\u7387\u767e\u5206\u6bd4\u3002\u4f7f\u7528\u9ed8\u8ba4\u8bbe\u7f6e\uff08100%\uff09\uff0cGOLD\u5c06\u5c1d\u8bd5\u4e3a\u6bcf\u4e2a\u914d\u4f53\u5e94\u7528\u6700\u4f73\u8bbe\u7f6e\u3002\u5bf9\u4e8e\u5177\u67095\u4e2a\u53ef\u65cb\u8f6c\u952e\u7684\u4e2d\u7b49\u5927\u5c0f\u7684\u914d\u4f53\uff0c\u5927\u7ea6\u9700\u8981\u8fdb\u884c30,000\u6b21GA\u64cd\u4f5c\u3002\u5f53\u8bbe\u7f6e\u4e3a50%\u65f6\uff0c\u5bf9\u4e8e\u8be5\u914d\u4f53\uff0c\u5728\u5bf9\u63a5\u4e4b\u524d\u5c06\u7f29\u5c0f\u8be5\u503c\u4e3a15,000\uff0c\u4ece\u800c\u4f7f\u5bf9\u63a5\u901f\u5ea6\u52a0\u5feb2\u500d\u3002<\/span><\/p>\nGA Automatic Minimum Operations\uff1a\u5c06\u6bcf\u4e2a\u914d\u4f53\u90fd\u8bbe\u5b9a\u4e00\u4e2a\u6700\u5c0f\u64cd\u4f5c\u6b21\u6570\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002<\/span><\/p>\nGA Automatic Maximum Operations\uff1a\u8bbe\u7f6e\u6bcf\u4e2a\u914d\u4f53\u7684\u6700\u5927\u64cd\u4f5c\u6b21\u6570\u3002\u540c\u6837\u7684\uff0c\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002<\/span><\/p>\n\u63a7\u5236\u914d\u4f53\u5bf9\u63a5\uff1a<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014640\" data-ratio=\"0.6191677175283733\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/21_UObBXIrGJyia1rUUibyb2gdTicutgg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9WTvuBibbI7fUUGB0E6RuXw4M6OfeUObBXIrGJyia1rUUibyb2gdTicutgg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"793\" height=\"346.739990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nOptions\uff1a\u63a7\u5236\u914d\u4f53\u5bf9\u63a5\u7684\u9009\u9879\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u5bf9\u63a5\u6b21\u6570<\/span><\/strong><\/span><\/p>\nOptions Number of Dockings\uff1aGOLD\u5c06\u5bf9\u6bcf\u4e2a\u914d\u4f53\u8fdb\u884c\u591a\u6b21\u5bf9\u63a5\uff0c\u6bcf\u6b21\u4ece\u4e0d\u540c\u7684\u914d\u4f53\u53d6\u5411\u968f\u673a\u79cd\u7fa4\u5f00\u59cb\uff0c\u6700\u7ec8\u5c06\u4e0d\u540c\u7684\u5bf9\u63a5\u8fd0\u884c\u7ed3\u679c\u6309\u9002\u5e94\u5ea6\u8bc4\u5206\u8fdb\u884c\u6392\u540d\u3002\u51cf\u5c11\u5bf9\u63a5\u6b21\u6570\u53ef\u4ee5\u52a0\u5febGOLD\u7684\u901f\u5ea6\uff0c\u4f46\u589e\u52a0\u6b21\u6570\u4f1a\u63d0\u9ad8\u5f97\u5230\u6700\u5408\u9002\u5bf9\u63a5\u7ed3\u679c\u7684\u673a\u4f1a\u3002\u5982\u679c\u5728\u591a\u4e2a\u4e0d\u540c\u7684\u5bf9\u63a5\u8fd0\u884c\u4e2d\u627e\u5230\u76f8\u540c\u7684\u7b54\u6848\uff0c\u901a\u5e38\u610f\u5473\u7740\u8be5\u7b54\u6848\u662f\u6b63\u786e\u7684\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u793a\uff1a\u53ef\u4ee5\u4f7f\u7528\u63d0\u524d\u7ec8\u6b62\u9009\u9879\u6765\u9632\u6b62GOLD\u5728\u7b80\u5355\u7684\u914d\u4f53\u4e0a\u6267\u884c\u591a\u6b21\u5bf9\u63a5\u800c\u6d6a\u8d39\u65f6\u95f4\u3002<\/span><\/p>\n\u7a7a\u8154\u68c0\u6d4b<\/span><\/strong><\/span><\/p>\nOptions Detect Cavity\uff1a\u7a7a\u8154\u68c0\u6d4b\u7b97\u6cd5\u53ef\u4ee5\u7528\u6765\u9650\u5236\u611f\u5174\u8da3\u533a\u57df\u4e3a\u51f9\u51f8\u4e0d\u5e73\u3001\u6eb6\u5242\u53ef\u53ca\u7684\u8868\u9762\u3002<\/span><\/p>\n\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5<\/span><\/strong><\/span><\/p>\nOptions Solvate All\uff1a\u5bf9\u5b9a\u4e49\u7684\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u6bcf\u4e2a\u539f\u5b50\u8fdb\u884c\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5\uff08\u8ba1\u7b97\u5206\u5b50\u4e2d\u539f\u5b50\u6216\u5206\u5b50\u7684\u8868\u9762\u662f\u5426\u80fd\u591f\u88ab\u6eb6\u5242\uff08\u901a\u5e38\u662f\u6c34\uff09\u63a5\u89e6\u5230\u7684\u65b9\u6cd5\uff09<\/span><\/p>\n\u8be5\u8fc7\u7a0b\u5305\u62ec\u4ee5\u4e0b\u51e0\u4e2a\u6b65\u9aa4\uff1a\u9996\u5148\u8ba1\u7b97\u5b9a\u4e49\u7684\u7ed3\u5408\u4f4d\u70b9\u4e2d\u6bcf\u4e2a\u539f\u5b50\u7684\u6eb6\u5242\u53ef\u53ca\u8868\u9762\u3002\u7136\u540e\u4ec5\u5bf9\u53ef\u8bbf\u95ee\u7684\u86cb\u767d\u8d28\u539f\u5b50\u751f\u6210\u6f5c\u5728\u7684\u4f9b\u4f53\u548c\u53d7\u4f53\u914d\u4f4d\u70b9\uff08\u7528\u4e8e\u914d\u4f53\u653e\u7f6e\uff09\u3002\u5176\u6b21\u5bf9\u8fd9\u4e9b\u6f5c\u5728\u7684\u914d\u4f4d\u70b9\u8fdb\u884c\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5\uff0c\u53ea\u4f7f\u7528\u90a3\u4e9b\u53ef\u8bbf\u95ee\u7684\u914d\u4f4d\u70b9\u3002<\/span><\/p>\n\u5c0f\u679c\u5728\u8fd9\u91cc\u7ed9\u5927\u5bb6\u4e3e\u4e2a\u4f8b\u5b50\uff0c\u4f8b\u5982\u8fd9\u4e2a\u9009\u9879\u53ef\u4ee5\u7528\u6765\u907f\u514d\u6fc0\u9176\u4e2d\u4e3b\u94fe\u7fb0\u57fa\u7684\u6eb6\u5242\u53ef\u53ca\u6027\u95ee\u9898\uff0c\u56e0\u4e3a\u5176\u4e2d\u4e00\u4e2a\u7fb0\u57fa\u5b64\u5bf9\u7535\u5b50\u901a\u5e38\u4f1a\u88ab\u76f8\u90bb\u539f\u5b50\u8131\u6eb6\u5242\u5316\u3002<\/span><\/p>\n\u59ff\u6001\u591a\u6837\u6027<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014642\" data-ratio=\"0.10756972111553785\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/22_cfxlKPJ035sWAr2z2Q16EpDm4Y5DgQ.png?resize=560%2C60\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9N8vvGErZ7834CILC6VGyBicbwcfxlKPJ035sWAr2z2Q16EpDm4Y5DgQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"753\" height=\"60 .239990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGenerate Diverse Solutions\uff1a\u5728\u914d\u4f53\u6620\u5c04\u8fc7\u7a0b\u4e2d\uff0c\u4e3a\u4e86\u589e\u52a0\u59ff\u6001\uff08\u6784\u8c61\uff09\u7684\u591a\u6837\u6027\uff0cGOLD\u8f6f\u4ef6\u4f1a\u8bc4\u4f30\u751f\u6210\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u5df2\u6709\u89e3\u51b3\u65b9\u6848\u4e4b\u95f4\u7684\u5747\u65b9\u6839\u504f\u5dee\uff08RMSD\uff09\u3002RMSD\u662f\u4e00\u79cd\u7528\u4e8e\u6bd4\u8f83\u4e24\u4e2a\u7ed3\u6784\u4e4b\u95f4\u76f8\u4f3c\u6027\u7684\u5ea6\u91cf\u3002 <\/span><o:page><\/o:page><\/p>\n\u5982\u679c\u751f\u6210\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u5df2\u6709\u89e3\u51b3\u65b9\u6848\u4e4b\u95f4\u7684RMSD\u4f4e\u4e8e\u8bbe\u5b9a\u7684\u591a\u6837\u6027\u9608\u503c\uff0c\u6216\u8005\u5df2\u7ecf\u8fbe\u5230\u4e86\u6bcf\u4e2a\u805a\u7c7b\u7c07\u5141\u8bb8\u7684\u6700\u5927\u89e3\u51b3\u65b9\u6848\u6570\uff0cGOLD\u5c06\u62d2\u7edd\u8be5\u6620\u5c04\uff0c\u5e76\u91cd\u65b0\u8fdb\u884c\u6620\u5c04\u8fc7\u7a0b\u3002\u8fd9\u6837\u505a\u662f\u4e3a\u4e86\u786e\u4fdd\u751f\u6210\u7684\u89e3\u51b3\u65b9\u6848\u5177\u6709\u8db3\u591f\u7684\u591a\u6837\u6027\u3002<\/span><\/p>\nGOLD\u8fd8\u4f1a\u8ffd\u8e2a\u6620\u5c04\u8fc7\u7a0b\u4e2d\u7684\u4efb\u4f55\u5931\u8d25\u60c5\u51b5\u3002\u5982\u679c\u8fbe\u5230\u4e86\u8bbe\u5b9a\u7684\u5931\u8d25\u9608\u503c\uff0c\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u7684\u751f\u6210\u4ee3\u7801\u5c06\u88ab\u5173\u95ed\uff0c\u5373\u4e0d\u518d\u5c1d\u8bd5\u751f\u6210\u66f4\u591a\u7684\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u3002<\/span><\/p>\nGenerate Diverse Solutions Cluster Size\uff1a\u5728\u5b9a\u4e49\u7684\u751f\u6210\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u7684RMSD\u8303\u56f4\u5185\uff0c\u805a\u7c7b\u4e2d\u4e0d\u540c\u914d\u4f53\u59ff\u52bf\u7684\u6570\u91cf\u3002<\/span><\/p>\nGenerate Diverse Solutions RMSD\uff1a\u7528\u4e8e\u786e\u5b9a\u4e0d\u540c\u89e3\u51b3\u65b9\u6848\u662f\u5426\u5c5e\u4e8e\u540c\u4e00\u805a\u7c7b\u7684RMSD\u622a\u65ad\uff08\u00c5\uff09\u503c\u3002<\/span><\/p>\n\u63d0\u524d\u7ec8\u6b62<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014646\" data-ratio=\"0.11096433289299867\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/23_RhLwICl5VcXaia6BibO5Bc2p8a7e9w.png?resize=560%2C62\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS94s5vcmFos0GbqUJFICiaIdPSqFlRhLwICl5VcXaia6BibO5Bc2p8a7e9w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"757\" height=\"62 .1400146484375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nEarly Termination\uff1a\u5141\u8bb8\u914d\u4f53\u7684\u5bf9\u63a5\u5728\u7279\u5b9a\u6b21\u6570\u7684\u8fd0\u884c\u4e2d\u7ed9\u51fa\u57fa\u672c\u76f8\u540c\u7684\u59ff\u52bf\u540e\u7ec8\u6b62\u3002<\/span><\/p>\nEarly Termination Number of Solutions\uff1a\u5728\u63d0\u524d\u7ec8\u6b62\u4e4b\u524d\u751f\u6210\u7684\u89e3\u51b3\u65b9\u6848\u6570\u91cf\u3002\u5982\u679c\u5728\u7ed9\u5b9a\u7684\u914d\u4f53\u4e2d\uff0c\u9876\u90e8\u59ff\u52bf\u7684\u6570\u91cf\u5728\u63d0\u524d\u7ec8\u6b62RMSD \u00c5\u8303\u56f4\u5185\u76f8\u4e92\u63a5\u8fd1\uff0c\u5219GOLD\u5c06\u7ec8\u6b62\u5bf9\u8be5\u914d\u4f53\u7684\u5bf9\u63a5\u3002<\/span><\/p>\n\u4f8b\u5982\uff0c\u5982\u679c\u5c06\u5176\u8bbe\u7f6e\u4e3a3\uff0c\u5e76\u5c06\u63d0\u524d\u7ec8\u6b62RMSD\u8bbe\u7f6e\u4e3a1.5 \u00c5\uff0c\u5219\u5f53\u524d3\u4e2a\u89e3\u51b3\u65b9\u6848\u7684RMSD\u76f8\u4e92\u4e4b\u95f4\u57281.5 \u00c5\u4ee5\u5185\u65f6\uff0c\u5bf9\u63a5\u5c06\u7ec8\u6b62\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u63d0\u524d\u7ec8\u6b62\u5e76\u4e0d\u603b\u80fd\u8282\u7701\u65f6\u95f4\uff0c\u56e0\u4e3a\u5b83\u5f80\u5f80\u7528\u4e8e\u6613\u4e8e\u5bf9\u63a5\uff08\u5373\u76f8\u5bf9\u521a\u6027\uff09\u7684\u914d\u4f53\uff0c\u8fd9\u4e9b\u914d\u4f53\u672c\u8eab\u7684\u5bf9\u63a5\u901f\u5ea6\u5c31\u5f88\u5feb\u3002<\/span><\/p>\nEarly Termination RMSD\uff1a\u63d0\u524d\u7ec8\u6b62\u7684\u5747\u65b9\u6839\u504f\u5dee\uff08\u00c5\uff09\u503c\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u52a0\u5165\u6c34\u5206\u5b50<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014647\" data-ratio=\"0.623279098873592\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/24_jBcyv27AeVOrOzxsicf4hezXYArsYw.png?resize=560%2C349\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9uFydvvP5g8An0guaXTiaAvVMEUjBcyv27AeVOrOzxsicf4hezXYArsYw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"799\" height=\"349 .0400085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nOptions Input Waters\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u52a0\u5165\u4e00\u4e2a\u542b\u6709\u6c34\u5206\u5b50\u7684\u7ed3\u6784\u3002<\/span><\/p>\n\u53ef\u4ee5\u4f7f\u7528\u4ee5\u4e0b\u9009\u9879\u9009\u62e9\u5176\u4e2d\u7684\u7ec4\uff1a<\/span><\/p>\n\u7ec4\u65cb\u8f6c\uff08Group Spin\uff09\uff1aGOLD\u65cb\u8f6c\uff08\u65cb\u8f6c\uff09\u6c34\u5206\u5b50\u3002<\/span><\/p>\n\u7ec4\u5207\u6362\uff08Group Toggle\uff09\uff1aGOLD\u51b3\u5b9a\u662f\u5426\u5b58\u5728\u6c34\u5206\u5b50\uff08\u5373\u88ab\u914d\u4f53\u6240\u7ed3\u5408\u6216\u88ab\u7f6e\u6362\uff09\u3002<\/span><\/p>\n\u7ec4\u5e73\u79fb\uff08Group Translate\uff09\uff1a\u5141\u8bb8\u6c34\u5206\u5b50\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u8fdb\u884c\u5e73\u79fb\u548c\u65cb\u8f6c\uff08\u4ec5\u9002\u7528\u4e8eGOLD 5\uff09\u3002<\/span><\/p>\nOptions Input Waters Group Spin\uff1a\u5141\u8bb8\u4f18\u5316\u8fc7\u7a0b\u4e2d\u6240\u9009\u7684\u6c34\u5206\u5b50\u65cb\u8f6c\u3002<\/span><\/p>\n\u5728Discovery Studio\u4e2d\uff0c\u4ece\u8f93\u5165\u6c34\u5206\u5b50\uff08Input Waters\uff09\u4e2d\u9009\u62e9\u5305\u542b\u6240\u9700\u6c34\u5206\u5b50\u7684\u7ec4\u3002\u5728Pipeline Pilot\u4e2d\uff0c\u4ece\u8f93\u5165\u6c34\u5206\u5b50\uff08Input Waters\uff09\u4e2d\u6307\u5b9a\u6c34\u6c27\u539f\u5b50\u7684\u539f\u5b50\u7f16\u53f7\uff08\u7a7a\u683c\u6216\u9017\u53f7\u5206\u9694\uff09\u3002 <\/span><o:page><\/o:page><\/p>\nOptions Input Waters Group Toggle\uff1a\u6307\u5b9a\u7684\u6c34\u5206\u5b50\u53ef\u4ee5\u8fdb\u884c\u5207\u6362\u3002\u5bf9\u4e8e\u5217\u8868\u4e2d\u7684\u6c34\u5206\u5b50\uff0c\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\uff0cGOLD\u5c06\u51b3\u5b9a\u6c34\u5206\u5b50\u662f\u5426\u5b58\u5728\uff08\u5373\u88ab\u914d\u4f53\u6240\u7ed3\u5408\u6216\u88ab\u7f6e\u6362\uff09\u3002<\/span><\/p>\nOptions Input Waters Group Translate\uff1a\u6307\u5b9a\u7684\u6c34\u5206\u5b50\u53ef\u4ee5\u8fdb\u884c\u5e73\u79fb\u548c\u65cb\u8f6c\uff0c\u6700\u5927\u5e73\u79fb\u8ddd\u79bb\u53ef\u4ee5\u5728\u8ddd\u79bb\u4e2d\u6307\u5b9a\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u6b64\u529f\u80fd\u4ec5\u9002\u7528\u4e8eGOLD 5\u7248\u672c\u3002<\/span><\/p>\nOptions Input Waters Group Translate Distance\uff1a\u6307\u5b9a\u6c34\u5206\u5b50\u5141\u8bb8\u8fdb\u884c\u5e73\u79fb\u7684\u6700\u5927\u8ddd\u79bb\uff08\u5355\u4f4d\u4e3a\u00c5\uff09\u3002<\/span><\/p>\n\u7ea6\u675f\u9009\u9879<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014644\" data-ratio=\"0.5866666666666667\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/25_MenQ25br0puiciaQYABN08eiabdq6g.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9KnVoomx3csgYmlsMKuUeuL6UXfAMenQ25br0puiciaQYABN08eiabdq6g\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"525\" height=\"328.5400390625\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nConstraints\uff1a\u63a7\u5236\u5bf9\u63a5\u7ea6\u675f\u7684\u9009\u9879<\/span><\/p>\nInteraction Filters\uff1a\u5e94\u8be5\u4e0e\u914d\u4f53\u5f62\u6210\u6c22\u952e\u7684\u86cb\u767d\u8d28\u539f\u5b50\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u4ee5\u4f7f\u7528Discovery Studio\u4e2d\u7684”Dock Ligands”\u5de5\u5177\uff0c\u4f7f\u7528”Define Interaction Site”\u547d\u4ee4\u6765\u5b9a\u4e49\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\u3002\u5728Pipeline Pilot\u4e2d\uff0c\u9700\u6307\u5b9a\u7ea6\u675f\u6743\u91cd\uff08constraint weight\uff09\u3001\u51e0\u4f55\u6743\u91cd\uff08geometry weight\uff09\u548c\u539f\u5b50\u7f16\u53f7\u3002\u7ea6\u675f\u6743\u91cd\u5b9a\u4e49\u4e86GOLD\u5728\u5f62\u6210\u6307\u5b9a\u6c22\u952e\u65f6\u65bd\u52a0\u7684\u504f\u597d\u5f3a\u5ea6\u3002\u6743\u91cd\u53ef\u4ee5\u5728Discovery Studio\u4e2d\u7684\u6570\u636e\u8868\u6216\u9996\u9009\u9879\u4e2d\u8fdb\u884c\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\n\u51e0\u4f55\u6743\u91cd\u5b9a\u4e49\u4e86\u4e00\u4e2a\u6c22\u952e\u76f8\u4e92\u4f5c\u7528\u5fc5\u987b\u6709\u591a\u597d\u624d\u88abGOLD\u8ba4\u4e3a\u662f\u4e00\u4e2a\u6c22\u952e\uff08\u53d6\u503c\u8303\u56f4\u4e3a0\u52301\uff0c\u9ed8\u8ba4\u4e3a0.005\uff09\u3002<\/span><\/p>\n\u4f8b\u5982\uff1a10 0.005 1983 1984\u8868\u793a\u5bf9\u4e8e\u539f\u5b50\u7f16\u53f7\u4e3a1983\u548c1984\u7684\u539f\u5b50\uff0c\u6307\u5b9a\u4e86\u7ea6\u675f\u6743\u91cd\u4e3a10\uff0c\u51e0\u4f55\u6743\u91cd\u4e3a0.005\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u5728\u4f7f\u7528\u591a\u4e2a\u53d7\u4f53\u8fdb\u884c\u5bf9\u63a5\uff08\u96c6\u5408\u5bf9\u63a5\uff09\u65f6\u4e0d\u53ef\u7528\u6b64\u529f\u80fd\u3002<\/span><\/p>\nConstraints Input Scaffolds\uff1a\u6307\u5b9a\u4e00\u4e2a\u6216\u591a\u4e2a\u5305\u542b\u914d\u4f53\u6216\u7247\u6bb5\u7684\u6587\u4ef6\uff08\u901a\u5e38\u662fMDL MOL\/SD\u6587\u4ef6\uff09\u7528\u4e8e\u9650\u5236\u5339\u914d\u8fc7\u7a0b\u3002\u6211\u4eec\u53ef\u4ee5\u901a\u8fc7\u4f7f\u7528\u811a\u624b\u67b6\u5339\u914d\u7ea6\u675f\uff0c\u5c06\u7247\u6bb5\u56fa\u5b9a\u5728\u7ed3\u5408\u4f4d\u70b9\u7684\u7279\u5b9a\u4f4d\u7f6e\u4e0a\uff0c\u800c\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4e0d\u4f1a\u6539\u53d8\u7247\u6bb5\u7684\u5f62\u72b6\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u6709\u7591\u95ee\uff0c\u4ec0\u4e48\u662f\u201c\u811a\u624b\u67b6\u201d\u5462\uff1f\u5728\u836f\u7269\u53d1\u73b0\u548c\u5316\u5b66\u5408\u6210\u4e2d\uff0c\u811a\u624b\u67b6\uff08scaffold\uff09\u662f\u6307\u5206\u5b50\u7ed3\u6784\u4e2d\u7684\u6838\u5fc3\u6846\u67b6\u6216\u57fa\u672c\u9aa8\u67b6\u3002\u5b83\u662f\u5177\u6709\u7279\u5b9a\u529f\u80fd\u548c\u6d3b\u6027\u7684\u5316\u5408\u7269\u7cfb\u5217\u4e2d\u5171\u6709\u7684\u90e8\u5206\u3002\u811a\u624b\u67b6\u901a\u5e38\u7531\u4e00\u7cfb\u5217\u539f\u5b50\u548c\u952e\u8fde\u63a5\u800c\u6210\uff0c\u4ee3\u8868\u4e86\u5316\u5408\u7269\u7684\u4e3b\u8981\u7ed3\u6784\u7279\u5f81\u3002<\/span><\/p>\n\u5bf9\u4e8e\u6bcf\u4e2a\u914d\u4f53\uff0c\u53ea\u80fd\u540c\u65f6\u5339\u914d\u4e00\u4e2a\u811a\u624b\u67b6\u3002\u7cfb\u7edf\u5c06\u6309\u7167\u6211\u4eec\u6307\u5b9a\u7684\u987a\u5e8f\u9010\u4e2a\u8bc4\u4f30\u811a\u624b\u67b6\uff0c\u9996\u5148\u4e0e\u914d\u4f53\u5339\u914d\u6210\u529f\u7684\u811a\u624b\u67b6\u5c06\u88ab\u4f7f\u7528\u3002\u8fd9\u610f\u5473\u7740\u4f60\u53ef\u4ee5\u6307\u5b9a\u4e24\u4e2a\u6216\u591a\u4e2a\u4e0d\u540c\u7684\u811a\u624b\u67b6\uff0c\u7cfb\u7edf\u5c06\u9009\u62e9\u9996\u5148\u5339\u914d\u6210\u529f\u7684\u811a\u624b\u67b6\u3002\u8fd9\u5728\u5bf9\u63a5\u591a\u4e2a\u4e0d\u540c\u7cfb\u5217\u7684\u5316\u5408\u7269\u65f6\u975e\u5e38\u6709\u7528\u3002<\/span><\/p>\n\u5728Discovery Studio\u4e2d\uff0c\u6211\u4eec\u8fd8\u53ef\u4ee5\u9009\u62e9\u6307\u5b9a\u6d3b\u52a8\u5206\u5b50\u7a97\u53e3\u4e2d\u7684\u6240\u6709\u3001\u9009\u5b9a\u6216\u53ef\u89c1\u7684\u914d\u4f53\u3002\u7136\u800c\uff0c\u4e3a\u4e86\u83b7\u5f97\u6700\u4f73\u6027\u80fd\uff0c\u5c0f\u679c\u5efa\u8bae\u5927\u5bb6\u4f7f\u7528\u6587\u4ef6\u6765\u6307\u5b9a\u914d\u4f53\u6216\u7247\u6bb5\u3002<\/span><\/p>\n\u9700\u8981\u6ce8\u610f\u7684\u662f\uff0c\u5982\u679c\u6307\u5b9a\u7684\u6587\u4ef6\u5728\u670d\u52a1\u5668\u4e0a\u53ef\u7528\uff0c\u6027\u80fd\u4f1a\u66f4\u597d\uff0c\u56e0\u4e3a\u7cfb\u7edf\u4e0d\u9700\u8981\u521b\u5efa\u6587\u4ef6\u7684\u526f\u672c\u3002<\/span><\/p>\nConstraints Input Scaffolds Constraint Weight\uff1a\u8be5\u53c2\u6570\u51b3\u5b9a\u914d\u4f53\u539f\u5b50\u4e0e\u811a\u624b\u67b6\u7684\u5339\u914d\u7a0b\u5ea6\uff0c\u5c06\u6743\u91cd\u8bbe\u7f6e\u5f97\u66f4\u9ad8\u5c06\u4f1a\u66f4\u4e25\u683c\u5730\u5f3a\u5236\u914d\u4f53\u88ab\u653e\u7f6e\u5728\u811a\u624b\u67b6\u7684\u4f4d\u7f6e\u4e0a\uff0c\u5982\u679c\u5c06\u6743\u91cd\u8bbe\u7f6e\u5f97\u66f4\u4f4e\uff0c\u914d\u4f53\u5728\u811a\u624b\u67b6\u4e0a\u7684\u653e\u7f6e\u53ef\u80fd\u4f1a\u66f4\u52a0\u7075\u6d3b\uff0c\u5141\u8bb8\u4e0e\u811a\u624b\u67b6\u6307\u5b9a\u7684\u7cbe\u786e\u4f4d\u7f6e\u6709\u4e9b\u504f\u79bb\u3002<\/span><\/p>\nConstraints Force Constraints\uff1a\u6307\u5b9a\u7ea6\u675f\u6761\u4ef6\uff0c\u5f53\u5b83\u5728\u7269\u7406\u4e0a\u65e0\u6cd5\u6ee1\u8db3\u65f6\uff08\u4f8b\u5982\uff0c\u914d\u4f53\u4e2d\u6ca1\u6709\u9002\u5408\u5f62\u6210\u6240\u9700\u6c22\u952e\u7ea6\u675f\u7684\u9002\u5f53\u57fa\u56e2\uff09\uff0c\u914d\u4f53\u5c06\u4e0d\u4f1a\u88ab\u5bf9\u63a5\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u5bfc\u5165\u914d\u7f6e\u6587\u4ef6<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014645\" data-ratio=\"0.6449136276391555\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/26_Xl1STP5NJ0CE52ArgTJc9wvicUmUZg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9VdHClc2x7Kv5kibgZB1WIpiaUhNXl1STP5NJ0CE52ArgTJc9wvicUmUZg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"521\" height=\"361.1600036621094\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u914d\u7f6e\u6587\u4ef6\u7684\u683c\u5f0f\u662f\u4e25\u683c\u7684\uff0c\u4e0d\u6b63\u786e\u7684\u8bed\u6cd5\u53ef\u80fd\u5bfc\u81f4GOLD\u8868\u73b0\u51fa\u610f\u5916\u7684\u884c\u4e3a\uff0c\u751a\u81f3\u5d29\u6e83\u3002\u7531\u4e8e\u53c2\u6570\u4f17\u591a\uff0c\u65e0\u6cd5\u4fdd\u8bc1\u7a0b\u5e8f\u5728\u9664\u9ed8\u8ba4\u53c2\u6570\u5316\u4ee5\u5916\u7684\u60c5\u51b5\u4e0b\u80fd\u591f\u53ef\u9760\u8fd0\u884c\u3002<\/span><\/p>\nData Files Gold Configuration File\uff1a\u4f7f\u7528\u6307\u5b9a\u7684\u914d\u7f6e\u6587\u4ef6\u6765\u8986\u76d6\u5bf9\u63a5\u53c2\u6570\uff0c\u4f46\u4fdd\u7559\u8f93\u5165\u914d\u4f53\u4e0d\u53d8\u3002\u8bf7\u5927\u5bb6\u5728\u9884\u5148\u51c6\u5907\u597d\u7684\u914d\u7f6e\u6587\u4ef6\u4e0a\u4f7f\u7528\u6b64\u9009\u9879\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u5f53\u4ecePipeline Pilot\u5ba2\u6237\u7aef\u6216Web\u7aef\u53e3\u8fd0\u884c\u65f6\uff0c\u8bf7\u5927\u5bb6\u786e\u4fddGOLD\u914d\u7f6e\u4e2d\u7684\u6570\u636e\u6587\u4ef6\u8def\u5f84\u5df2\u6b63\u786e\u6307\u5b9a\u5e76\u5bf9\u670d\u52a1\u5668\u53ef\u89c1\u3002<\/span><\/p>\nData Files GOLD Parameters\uff1a\u53c2\u6570\u6587\u4ef6\u5305\u542bGOLD\u4f7f\u7528\u7684\u53c2\u6570\uff0c\u4f8b\u5982\u6c22\u952e\u80fd\u91cf\u3001\u539f\u5b50\u534a\u5f84\u548c\u6781\u5316\u7387\u3001\u626d\u8f6c\u52bf\u80fd\u3001\u6c22\u952e\u65b9\u5411\u6027\u7b49\u3002\u5b83\u8fd8\u5305\u542b\u63a7\u5236GOLD\u7684\u6574\u4f53\u884c\u4e3a\u7684\u53c2\u6570\uff0c\u4f8b\u5982\u662f\u5426\u5728\u901a\u8fc7\u9057\u4f20\u7b97\u6cd5\u8fd0\u884c\u7684\u6700\u7ec8\u89e3\u8fdb\u884c\u4fdd\u5b58\u4e4b\u524d\uff0c\u8981\u901a\u8fc7\u5355\u7eaf\u5f62\u8fc7\u7a0b\u8fdb\u884c\u6700\u5c0f\u5316\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u5c06\u4f7f\u7528GOLD\u7684\u9ed8\u8ba4\u8bbe\u7f6e\u3002<\/span><\/p>\nData Files Fitness Function Parameters\uff1a\u4e3a\u6307\u5b9a\u7684\u9002\u5e94\u5ea6\u51fd\u6570\u5b9a\u5236\u7684\u53c2\u6570\u6587\u4ef6\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528GOLD\u7684\u9ed8\u8ba4\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\nData Files Torsion Angle Distribution\uff1a\u914d\u4f53\u626d\u66f2\u5206\u5e03\u6587\u4ef6\u7528\u4e8e\u9650\u5236\u9057\u4f20\u7b97\u6cd5\u91c7\u6837\u7684\u6784\u8c61\u7a7a\u95f4\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u9ed8\u8ba4\u7684GOLD\u626d\u66f2\u5206\u5e03\u6587\u4ef6\u3002<\/span><\/p>\nData Files Seed File\uff1a\u4e3aGOLD\u4e2d\u9057\u4f20\u7b97\u6cd5\u4f7f\u7528\u7684\u968f\u673a\u6570\u751f\u6210\u5668\u63d0\u4f9b\u79cd\u5b50\u3002\u8fd9\u63d0\u4f9b\u4e86\u5f15\u5165\u975e\u968f\u673a\u8d77\u59cb\u8bbe\u65bd\u7684\u673a\u5236\u3002\u901a\u5e38\uff0c\u4e3a\u4e86\u91cd\u73b0\u91cd\u590d\u8fd0\u884c\u7684\u76f8\u540c\u7ed3\u679c\uff0c\u65b0\u7684GOLD\u8ba1\u7b97\u5c06\u4ee5\u6b64\u79cd\u5b50\u4e3a\u57fa\u7840\u3002\u6211\u4eec\u53ef\u4ee5\u4f7f\u7528\u6b64\u673a\u5236\u6765\u624b\u52a8\u6307\u5b9a\u65b0\u7684GOLD\u8ba1\u7b97\u7684\u79cd\u5b50\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4e0d\u592a\u7406\u89e3\uff0c\u4ec0\u4e48\u662f\u79cd\u5b50\u5462\uff1f<\/span><\/p>\n\u5728\u8ba1\u7b97\u673a\u79d1\u5b66\u4e2d\uff0c\u79cd\u5b50\uff08seed\uff09\u662f\u7528\u4e8e\u751f\u6210\u968f\u673a\u6570\u5e8f\u5217\u7684\u521d\u59cb\u503c\u6216\u8d77\u59cb\u70b9\u3002\u968f\u673a\u6570\u751f\u6210\u5668\u6839\u636e\u79cd\u5b50\u6765\u786e\u5b9a\u751f\u6210\u7684\u968f\u673a\u6570\u5e8f\u5217\uff0c\u76f8\u540c\u7684\u79cd\u5b50\u5c06\u4ea7\u751f\u76f8\u540c\u7684\u968f\u673a\u6570\u5e8f\u5217\u3002\u79cd\u5b50\u53ef\u4ee5\u88ab\u89c6\u4e3a\u968f\u673a\u6570\u751f\u6210\u5668\u7684\u72b6\u6001\u7684\u8868\u5f81\u3002\u901a\u8fc7\u6307\u5b9a\u79cd\u5b50\uff0c\u6211\u4eec\u53ef\u4ee5\u63a7\u5236\u968f\u673a\u6570\u751f\u6210\u7684\u53ef\u91cd\u590d\u6027\uff0c\u4f7f\u5f97\u5728\u76f8\u540c\u79cd\u5b50\u4e0b\u751f\u6210\u7684\u968f\u673a\u6570\u5e8f\u5217\u662f\u53ef\u9884\u6d4b\u4e14\u53ef\u91cd\u73b0\u7684\u3002<\/span><\/p>\n\u5728GOLD\u4e2d\uff0c\u79cd\u5b50\u7528\u4e8e\u63a7\u5236\u9057\u4f20\u7b97\u6cd5\u7684\u968f\u673a\u6570\u751f\u6210\u8fc7\u7a0b\uff0c\u4ee5\u786e\u4fdd\u5728\u91cd\u590d\u8fd0\u884c\u65f6\u53ef\u4ee5\u83b7\u5f97\u76f8\u540c\u7684\u7ed3\u679c\u3002 <\/span><o:page><\/o:page><\/p>\n\u5c0f\u5206\u5b50\u67d4\u6027<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014648\" data-ratio=\"0.7509578544061303\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/27_ZiaH8KF7EMbrLic2pjnhOjKTHt6Cug.png?resize=560%2C420\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS97fe9siaX48BibKdEGSsf0m8ibJTd2ZiaH8KF7EMbrLic2pjnhOjKTHt6Cug\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"522\" height=\"420 .5400085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nFlexibility Explore Ring Conformations\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u63a2\u7d22\u73af\u6784\u8c61\u7684\u65b9\u6cd5\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.\u521a\u6027\uff08Rigid\uff09\uff1a\u4e0d\u8fdb\u884c\u73af\u6784\u8c61\u641c\u7d22\u3002<\/span><\/p>\n2.\u7ffb\u8f6c\u73af\u89d2\uff08Flip Ring Corners\uff09\uff1a\u901a\u8fc7\u5141\u8bb8\u73af\u7684\u81ea\u7531\u89d2\u5728\u90bb\u8fd1\u539f\u5b50\u7684\u5e73\u9762\u4e0a\u65b9\u6216\u4e0b\u65b9\u7ffb\u8f6c\uff0c\u5bf9\u73af\u7cfb\u7edf\u8fdb\u884c\u6709\u9650\u7684\u6784\u8c61\u641c\u7d22\u3002<\/span><\/p>\n3.\u5339\u914d\u6a21\u677f\u6784\u8c61\uff08Match Template Conformations\uff09\uff1a\u8bc6\u522b\u914d\u4f53\u4e2d\u7684\u6bcf\u4e2a\u73af\uff0c\u5e76\u5c1d\u8bd5\u5c06\u5176\u4e0e\u5251\u6865\u7ed3\u6784\u6570\u636e\u5e93\uff08Cambridge Structural Database\uff0cCSD\uff09\u4e2d\u7684\u73af\u6a21\u677f\u8fdb\u884c\u5339\u914d\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u6a21\u677f\uff0c\u5c06\u6839\u636eCSD\u4e2d\u6570\u636e\u7684\u4e30\u5bcc\u6027\u548c\u9002\u7528\u6027\u6765\u51b3\u5b9a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5c06\u63a2\u7d22\u7684\u53ef\u66ff\u4ee3\u6784\u8c61\u6570\u91cf\u3002 <\/span><o:page><\/o:page><\/p>\nFlexibility Flip Amide Bonds\uff1a\u5728\u914d\u4f53\u521d\u59cb\u5316\u8fc7\u7a0b\u4e2d\uff0c\u914d\u4f53\u7684\u9170\u80fa\u57fa\u56e2\uff08\u4f8b\u5982\u786b\u9170\u80fa\u3001\u8132\u548c\u786b\u8132\uff09\u5c06\u88ab\u8bbe\u7f6e\u4e3a\u53cd\u5f0f\u6784\u8c61\u3002\u5982\u679c\uff08O\uff09C-N(H)\u7684\u626d\u8f6c\u89d2\u5927\u4e8e\u5e73\u9762\u591620\u00b0\uff0c\u4e5f\u4f1a\u8fdb\u884c\u5e73\u5316\u5904\u7406\uff0c\u4f7f\u5176\u8fbe\u5230\u53cd\u5f0f\u6784\u8c61\u3002<\/span><\/p>\n\u4e3a\u4e86\u5728\u987a\u5f0f\u548c\u53cd\u5f0f\u6784\u8c61\u4e4b\u95f4\u8fdb\u884c\u7ffb\u8f6c\uff0c\u9996\u5148\u5c06CO-NRR’\u7684\u626d\u8f6c\u89d2\u8bbe\u7f6e\u4e3a\u5e73\u9762\u6784\u8c61\uff08\u4ee5\u521d\u59cb\u5316\u7684\u53cd\u5f0f\u6784\u8c61\u4e3a\u57fa\u51c6\uff09\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u5982\u679c\uff08O\uff09C-N(H)\u7684\u626d\u8f6c\u89d2\u5927\u4e8e5\u00b0\u4f46\u5c0f\u4e8e20\u00b0\uff0c\u5e76\u4e0d\u4f1a\u8fdb\u884c\u5e73\u5316\u5904\u7406\u3002<\/span><\/p>\nFlexibility Flip Planar R-NR1R2\uff1a\u5141\u8bb8\u914d\u4f53\u4e2d\u4e0esp2\u78b3\u539f\u5b50\u76f8\u8fde\u7684\u5e73\u9762\u4e09\u4ef7\u6c2e\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5728\u987a\u5f0f\u548c\u53cd\u5f0f\u6784\u8c61\u4e4b\u95f4\u7ffb\u8f6c\uff08\u5426\u5219\uff0c\u5b83\u4eec\u5c06\u88ab\u56fa\u5b9a\u5728\u8f93\u5165\u51e0\u4f55\u6784\u578b\u4e0a\uff09\u3002<\/span><\/p>\n\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.Fixed\uff1a\u5c06\u952e\u56fa\u5b9a\u5728\u5176\u8f93\u5165\u6784\u8c61\u4e0a\u3002<\/span><\/p>\n2.Flip non-ring only\uff1a\u4ec5\u7ffb\u8f6c\u975e\u73af\u90e8\u5206\u3002<\/span><\/p>\n3.Flip non-ring and ring-NHR1\uff1a\u5141\u8bb8\u975e\u73af\u90e8\u5206\u548c\u73af-NHR1\u7ffb\u8f6c\uff08\u5373\u8fdb\u884c180\u00b0\u65cb\u8f6c\uff09\u3002<\/span><\/p>\n4.Flip non-ring and ring-NR1R2\uff1a\u5141\u8bb8\u975e\u73af\u90e8\u5206\u548c\u73af-NR1R2\u7ffb\u8f6c\uff08\u5373\u8fdb\u884c180\u00b0\u65cb\u8f6c\uff09\u3002<\/span><\/p>\n5.Flip all\uff1a\u5141\u8bb8\u5168\u90e8\u7ffb\u8f6c\u3002<\/span><\/p>\nFlexibility Flipping Pyramidal Nitrogens\uff1a\u5141\u8bb8\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u975e\u5e73\u9762\u7684sp3\u6c2e\u539f\u5b50\u8fdb\u884c\u5012\u8f6c\uff08\u5426\u5219\uff0c\u5b83\u4eec\u5c06\u88ab\u56fa\u5b9a\u5728\u8f93\u5165\u51e0\u4f55\u6784\u578b\u4e0a\uff09\u3002\u5bf9\u4e8e\u975e\u5e73\u9762\u7684\u57fa\u56e2RR’R”N\u6216\u56db\u9762\u4f53\u73af\u7ed5\u7684RR’R”NH\uff0c”Flip pyramidal N”\u5f00\u5173\u4f7f\u6c2e\u5468\u56f4\u7684\u5c40\u90e8\u7acb\u4f53\u5316\u5b66\u53d1\u751f\u7ffb\u8f6c\uff08\u56f4\u7ed5\u6c2e\u8fdb\u884c\u4f1e\u72b6\u51e0\u4f55\u53d8\u5316\u7684\u80fd\u5792\u8f83\u4f4e\uff09\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u7ffb\u8f6c\u4ec5\u6539\u53d8RR’R”N\u548cRR’R”NH\u6c2e\u539f\u5b50\u5468\u56f4\u7684\u7acb\u4f53\u5316\u5b66\uff0c\u4e0d\u4f1a\u5f71\u54cd\u5176\u4ed6\u624b\u6027\u4e2d\u5fc3\u3002<\/span><\/p>\nFlexibility Intramolecular Hydrogen Bonds\uff1a\u5141\u8bb8\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5f62\u6210\u914d\u4f53\u5185\u90e8\u7684\u6c22\u952e\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u614e\u91cd\u4f7f\u7528\u6b64\u9009\u9879\uff0c\u56e0\u4e3a\u5b83\u53ef\u80fd\u4f1a\u5bfc\u81f4\u7c7b\u4f3c\u7532\u6c28\u8776\u5464\u7684\u914d\u4f53\u5377\u66f2\u8d77\u6765\u3002 <\/span><o:page><\/o:page><\/p>\nFlexibility Protonated Carboxylic Acids\uff1a\u63a7\u5236\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u8d28\u5b50\u5316\u7fa7\u9178\u7684\u884c\u4e3a\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.Fixed\uff1a\u4fdd\u6301\u521a\u6027\uff0c\u4e0d\u53d1\u751f\u53d8\u5316\u3002<\/span><\/p>\n2.Flip\uff1a\u5141\u8bb8\u7ffb\u8f6c\uff08\u5373\u65cb\u8f6c180\u00b0\uff09\u3002<\/span><\/p>\n3.Rotate Freely\uff1a\u5141\u8bb8\u81ea\u7531\u65cb\u8f6c\u3002<\/span><\/p>\nFix Rotatable Bonds\uff1a\u56fa\u5b9a\u7279\u5b9a\u952e\u6216\u914d\u4f53\u7684\u90e8\u5206\u51e0\u4f55\u6784\u578b\uff0c\u4f8b\u5982\u4e3a\u4e86\u7814\u7a76\u9884\u5b9a\u914d\u4f53\u51e0\u4f55\u7ed3\u6784\u7684\u53ef\u80fd\u7ed3\u5408\u3002\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.None\uff1a\u5141\u8bb8\u5b8c\u5168\u7075\u6d3b\u6027\u3002<\/span><\/p>\n2.All\uff1a\u56fa\u5b9a\u6240\u6709\u53ef\u8f6c\u52a8\u952e\uff0c\u5373\u4fdd\u6301\u8f93\u5165\u6784\u578b\u3002<\/span><\/p>\n3.All But Terminal\uff1a\u56fa\u5b9a\u6240\u6709\u975e\u7aef\u90e8\u53ef\u8f6c\u52a8\u952e\uff08\u5373\u4e0d\u5305\u62ec-CH3\uff0c-OH\u7b49\uff09\uff0c\u5728\u5176\u8f93\u5165\u6784\u578b\u4e0a\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a<\/span><\/p>\n\u5f53\u5c06\u6240\u6709\u53ef\u8f6c\u52a8\u952e\u56fa\u5b9a\u5728\u5176\u8f93\u5165\u6784\u578b\u4e0a\uff08\u5373\u8fdb\u884c\u521a\u6027\u914d\u4f53\u5bf9\u63a5\uff09\u65f6\uff0cGOLD\u5c06\u901a\u8fc7\u6620\u5c04\u7ed9\u4f53\u53d7\u4f53\u952e\uff08\u4ee5\u53ca\u758f\u6c34-\u758f\u6c34\uff09\u5339\u914d\u70b9\u6765\u627e\u5230\u914d\u4f53\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u6700\u4f73\u65b9\u5411\u3002\u4f46\u662f\uff0cGOLD\u4e0d\u4f1a\u5bf9\u6700\u7ec8\u89e3\u8fdb\u884c\u5c40\u90e8\u4f18\u5316\uff08\u5355\u7eaf\u5f62\u6cd5\uff09\u3002\u8fd9\u53ef\u80fd\u4f1a\u5bfc\u81f4\u5bf9\u63a5\u7ed3\u679c\u63a5\u8fd1\u6700\u4f18\u6784\u578b\u800c\u53d7\u5230\u60e9\u7f5a\u3002\u5728\u5bf9\u63a5\u4e4b\u524d\u8fdb\u884c\u51e0\u6b21\u5206\u5b50\u529b\u5b66\u6700\u5c0f\u5316\u5faa\u73af\uff0c\u53ef\u4ee5\u5e2e\u52a9\u5c06\u914d\u4f53\u9760\u8fd1\u5176\u5c40\u90e8\u52bf\u80fd\u6700\u5c0f\u503c\u3002 <\/span><o:page><\/o:page><\/p>\n\u4fdd\u5b58\u6784\u8c61<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014650\" data-ratio=\"0.6807692307692308\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/28_gzckcH0CDnD70VODDNVKlNorL8nylA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS91NYny5hfevD42Fia6CDTuicrkggzckcH0CDnD70VODDNVKlNorL8nylA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"520\" height=\"381.239990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nPose Saving Maximum Poses Retained\uff1a\u4fdd\u5b58\u7684\u6700\u5927\u6784\u8c61\u6570\uff0c\u7559\u7a7a\u6216\u5c0f\u4e8e1\u8868\u793a\u4fdd\u5b58\u6240\u6709\u89e3\u51b3\u65b9\u6848\uff0c\u5426\u5219\u5c06\u4fdd\u7559\u6bcf\u4e2a\u5bf9\u63a5\u914d\u4f53\u7684\u6307\u5b9a\u6570\u91cf\u7684\u6784\u8c61\u3002<\/span><\/p>\nPose Saving Rotated Hydrogens\uff1a\u4fdd\u5b58\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u751f\u6210\u7684\u6781\u6027\u86cb\u767d\u8d28\u6c22\u539f\u5b50\u7684\u4f18\u5316\u4f4d\u7f6e\uff08\u8fd9\u4e9b\u4f4d\u7f6e\u901a\u5e38\u5bf9\u4e8e\u6bcf\u4e2a\u5bf9\u63a5\u914d\u4f53\u59ff\u52bf\u90fd\u662f\u4e0d\u540c\u7684\uff09\u3002\u6b64\u9009\u9879\u63a7\u5236\u662f\u5426\u5c06\u65cb\u8f6c\u7684\u86cb\u767d\u8d28\u6c22\u539f\u5b50\u7684\u4f4d\u7f6e\u4fdd\u5b58\u5230\u5bf9\u63a5\u89e3\u51b3\u65b9\u6848\u6587\u4ef6\u4e2d\uff1a<\/span><\/p>\nGold.Protein.RotatedTorsions\uff1a\u65cb\u8f6c\u539f\u5b50\u626d\u8f6c\u3002<\/span><\/p>\nGold.Protein.ActiveResidue\uff1a\u6d3b\u6027\u6b8b\u57fa\u3002<\/span><\/p>\n Gold.Protein.RotatedAtoms\uff1a\u65cb\u8f6c\u539f\u5b50\u3002<\/span><\/p>\nPose Saving Fitness Threshold\uff1a\u6839\u636e\u6307\u5b9a\u7684\u6570\u503c\u7b5b\u9009\u6240\u6709\u9002\u5e94\u5ea6\u5f97\u5206\u4f4e\u4e8e\u8be5\u503c\u7684\u89e3\u51b3\u65b9\u6848\u3002\u7b5b\u9009\u901a\u8fc7\u53ea\u4fdd\u7559\u6700\u4f73\u89e3\u51b3\u65b9\u6848\u6765\u51cf\u5c11\u59ff\u52bf\u7684\u6570\u91cf\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u4e0d\u542f\u7528\u7b5b\u9009\u3002 <\/span><o:page><\/o:page><\/p>\nPose Saving Per Atom Score\uff1a\u5c06\u5404\u4e2a\u914d\u4f53\u548c\u86cb\u767d\u8d28\u539f\u5b50\u7684\u8bc4\u5206\u8d21\u732e\u5c5e\u6027\u6dfb\u52a0\u5230\u5bf9\u63a5\u89e3\u51b3\u65b9\u6848\u4e2d\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u539f\u5b50\uff0c\u5c06\u6dfb\u52a0\u5176\u5bf9\u603b\u9002\u5e94\u5ea6\u5f97\u5206\u7684\u8d21\u732e\uff0c\u4ee5\u53ca\u7ec4\u6210\u7684\u8bc4\u5206\u672f\u8bed\u3002<\/span><\/p>\nPose Saving Internal Energy Offset\uff1a\u6839\u636e\u8fd0\u884c\u8fc7\u7a0b\u4e2d\u9047\u5230\u7684\u8fd9\u4e9b\u9879\u7684\u6700\u4f73\u80fd\u91cf\uff0c\u4fee\u6b63\u5185\u90e8\u80fd\u91cf\u9879\uff08\u5185\u90e8\u626d\u8f6c\u3001\u5185\u90e8\u8303\u5fb7\u534e\u548c\u5185\u90e8\u6c22\u952e\uff09\u3002\u901a\u8fc7\u5e94\u7528\u6b64\u4fee\u6b63\uff0c\u5185\u90e8\u80fd\u91cf\u5c06\u76f8\u5bf9\u4e8e\u63a5\u8fd1\u6700\u4f18\u975e\u7ed3\u5408\u6784\u8c61\u7684\u80fd\u91cf\u8fdb\u884c\u8ba1\u7b97\uff0c\u4ece\u800c\u8003\u8651\u5230\u4efb\u4f55\u4e0d\u53ef\u6d88\u9664\u7684\u5185\u90e8\u80fd\u91cf\u3002<\/span><\/p>\n\u5bf9\u63a5\u6a21\u677f<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014649\" data-ratio=\"0.583011583011583\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/29_V1MsntoWeRxpNNGdm83icLUMXwq0FQ.png?resize=560%2C326\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9WfoDlDJicqTxddSo3qgwic6klRyV1MsntoWeRxpNNGdm83icLUMXwq0FQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"518\" height=\"326 .489990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nUse Docking Templates\uff1a\u4f7f\u7528\u5728”\u5bf9\u63a5\u6a21\u677f”\u4e2d\u6307\u5b9a\u7684GOLD\u6a21\u677f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u6a21\u677f\u6587\u4ef6\u4e2d\u8bbe\u7f6e\u7684\u53c2\u6570\u5c06\u8986\u76d6\u7b49\u6548\u7684\u534f\u8bae\u53c2\u6570\u3002<\/span><\/p>\nDocking Template\uff1a\u5bf9\u63a5\u6a21\u677f\u4e3a\u591a\u79cd\u4e0d\u540c\u7684\u5bf9\u63a5\u534f\u8bae\u5206\u914d\u4e86\u4f18\u5316\u7684\u8bbe\u7f6e\u3002<\/span><\/p>\n\u4ee5\u4e0b\u662fGOLD\u5b89\u88c5\u4e2d\u63d0\u4f9b\u7684\u9ed8\u8ba4\u6a21\u677f\uff1a<\/span><\/p>\nchemscore_kinase\uff1a\u9488\u5bf9\u6fc0\u9176\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\nchemscore_p450_csd\uff1a\u9488\u5bf9\u7ec6\u80de\u8272\u7d20P450\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\ngold_folate_enzymes_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u53f6\u9178\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002 <\/span><o:page><\/o:page><\/p>\ngold_kinase_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u6fc0\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_metallo_protease_gen_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u91d1\u5c5e\u86cb\u767d\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_nuclear_hormone_rec_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u6838\u6fc0\u7d20\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_phosphodiesterase_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u78f7\u9178\u4e8c\u916f\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_serine_protease_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u4e1d\u6c28\u9178\u86cb\u767d\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002\u5176\u4e2d\uff0c\u5bf9\u63a5\u8bc4\u5206\u51fd\u6570\u4f7f\u7528Goldscore\uff0c\u91cd\u8bc4\u5206\u51fd\u6570\u4f7f\u7528ASP\u3002<\/span><\/p>\ngoldscore_p450_csd\uff1a\u9488\u5bf9\u7ec6\u80de\u8272\u7d20P450\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u7684\u6a21\u677f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u53c2\u6570\u5217\u8868\u5217\u51fa\u4e86\u5728GOLD\/templates\u76ee\u5f55\u4e2d\u53ef\u7528\u7684\u6240\u6709\u6a21\u677f\u6587\u4ef6\u3002\u5927\u5bb6\u53ef\u4ee5\u8f7b\u677e\u5730\u6dfb\u52a0\u6216\u4fee\u6539GOLD\/templates\u76ee\u5f55\u4e2d\u7684\u6587\u4ef6\u3002\u4efb\u4f55\u5728\u6a21\u677f\u6587\u4ef6\u4e2d\u6307\u5b9a\u7684\u53c2\u6570\u90fd\u4f1a\u8986\u76d6\u534f\u8bae\u63a5\u53e3\u4e2d\u8bbe\u7f6e\u7684\u53c2\u6570\u3002\u5982\u679c\u627e\u4e0d\u5230GOLD\/templates\u76ee\u5f55\uff0c\u5c06\u629b\u51fa\u9519\u8bef\u3002<\/span><\/p>\n\u5e76\u884c\u6267\u884c\uff1a<\/span><\/strong><\/span><\/p>\nParallel Processing Batch Size\uff1a\u5728Pipeline Pilot\u670d\u52a1\u5668\u4e0a\u5e76\u884c\u6267\u884c\u6b64\u534f\u8bae\u3002\u6211\u4eec\u53ef\u4ee5\u8bbe\u7f6e\u6bcf\u4e2a\u5904\u7406\u6279\u6b21\u4e2d\u53d1\u9001\u7684\u6570\u636e\u8bb0\u5f55\u6570\u91cf\u3001\u670d\u52a1\u5668\u540d\u79f0\u3001\u6bcf\u4e2a\u670d\u52a1\u5668\u4e0a\u6267\u884c\u7684\u534f\u8bae\u8fdb\u7a0b\u6570\u91cf\uff0c\u4ee5\u53ca\u662f\u5426\u4fdd\u7559\u5df2\u5904\u7406\u7684\u6570\u636e\u8bb0\u5f55\u7684\u987a\u5e8f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u534f\u8bae\u7684\u5e76\u884c\u90e8\u5206\u4e0d\u662f\u5168\u90e8\u8fd0\u884c\uff0c\u8fd9\u53ef\u80fd\u4f1a\u5f71\u54cd\u6269\u5c55\u6027\u3002\u4e00\u822c\u6765\u8bf4\uff0c\u5f53\u5e76\u884c\u5316\u7684\u597d\u5904\u8d85\u8fc7\u6307\u5b9a\u6279\u6b21\u5927\u5c0f\u7684\u6570\u636e\u4f20\u8f93\u5f00\u9500\u65f6\uff0c\u6027\u80fd\u4f1a\u63d0\u9ad8\u3002\u9ed8\u8ba4\u60c5\u51b5\u4e0b\uff0cPipeline Pilot\u670d\u52a1\u5668\u914d\u7f6e\u5141\u8bb8\u6bcf\u4e2a\u534f\u8bae\u6700\u591a\u56db\u4e2a\u8fdb\u7a0b\u3002\u5927\u5bb6\u53ef\u4ee5\u5728Pipeline Pilot\u670d\u52a1\u5668\u7ba1\u7406\u95e8\u6237\u4e0a\u8fdb\u884c\u8c03\u6574\u3002<\/span><\/p>\nParallel Processing Server\uff1a\u63d0\u4f9b\u9017\u53f7\u5206\u9694\u7684\u670d\u52a1\u5668\u5217\u8868\uff08\u670d\u52a1\u5668\u540d\u79f0\uff1a\u7aef\u53e3\u53f7\uff09\uff0c\u7528\u4e8e\u5e76\u884c\u5904\u7406\u3002<\/span><\/p>\n\u5728\u591aCPU\/\u591a\u6838\u7cfb\u7edf\u4e0a\uff08\u5176\u4e2d\u5b50\u534f\u8bae\u4f5c\u4e1a\u5728\u540c\u4e00\u53f0\u673a\u5668\u4e0a\u542f\u52a8\uff09\u548cPipeline Pilot Linux\u96c6\u7fa4\u4e0a\uff08\u5176\u4e2d”localhost”\u8868\u793a\u5728\u540c\u4e00\u96c6\u7fa4\u4e0a\u542f\u52a8\u5b50\u534f\u8bae\u4f5c\u4e1a\uff09\uff0c\u5982\u679c\u8981\u5305\u542b\u672c\u5730\u670d\u52a1\u5668\uff0c\u5927\u5bb6\u53ef\u4ee5\u6dfb\u52a0”localhost”\u3002<\/span><\/p>\nParallel Processing Server Processes\uff1a\u5bf9\u6bcf\u4e2a\u670d\u52a1\u5668\u540c\u65f6\u6267\u884c\u7684\u6700\u5927\u6279\u6b21\u6570\u8fdb\u884c\u9017\u53f7\u5206\u9694\u7684\u5217\u8868\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u6bcf\u4e2a\u503c\u5fc5\u987b\u4e0e\u670d\u52a1\u5668\u5217\u8868\u4e2d\u7684\u4e00\u9879\u5bf9\u5e94\uff0c\u6b64\u53c2\u6570\u4e2d\u7684\u6761\u76ee\u6570\u91cf\u5fc5\u987b\u7b49\u4e8e\u670d\u52a1\u5668\u7684\u6570\u91cf\u3002<\/span><\/p>\nParallel Processing Preserve Order\uff1a\u4fdd\u7559\u6570\u636e\u8bb0\u5f55\u7684\u521d\u59cb\u987a\u5e8f\u3002<\/span><\/p>\n\u7ed3\u8bed<\/span><\/strong><\/span><\/p>\n\u5230\u8fd9\u91cc\u4e3a\u6b62\uff0cGOLD\u5206\u5b50\u5bf9\u63a5\u7684\u5168\u90e8\u53c2\u6570\u8be6\u7ec6\u4fe1\u606f\u4ee5\u53ca\u5982\u4f55\u8bbe\u7f6e\u548c\u9002\u7528\u8303\u56f4\u5c0f\u679c\u90fd\u7ed9\u5927\u5bb6\u5206\u4eab\u5b8c\u6bd5\u5566\uff0c\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u89c9\u5f97\u5185\u5bb9\u592a\u591a\u8bb0\u4e0d\u4f4f\uff0c\u6ca1\u6709\u5173\u7cfb\uff0c\u5c0f\u679c\u7279\u610f\u7ed9\u5927\u5bb6\u6309\u529f\u80fd\u8fdb\u884c\u4e86\u5c0f\u6807\u9898\u5206\u7c7b\uff0c\u5c0f\u4f19\u4f34\u4eec\u5728\u770b\u5b8c\u4e4b\u540e\u5927\u6982\u8bb0\u5f97\u4f4f\u6709\u54ea\u4e9b\u529f\u80fd\uff0c\u5728\u4f7f\u7528\u65f6\u518d\u7ffb\u51fa\u6765\u8fd9\u7bc7\u6559\u7a0b\u67e5\u8be2\u5c31\u53ef\u4ee5\u5566~<\/span><\/p>\n\u5c0f\u679c\u6700\u540e\u8fd8\u8981\u63d0\u9192\u5927\u5bb6\uff0c\u53c2\u6570\u6839\u636e\u81ea\u5df1\u7684\u9700\u6c42\u8bbe\u7f6e\uff0c\u6ca1\u6709\u7edf\u4e00\u6807\u51c6\uff0c\u4f46\u6bcf\u4e00\u9879\u53c2\u6570\u7684\u8bbe\u7f6e\u90fd\u5e94\u8be5\u5341\u5206\u8c28\u614e\uff0c\u56e0\u4e3a\u4f1a\u5bf9\u540e\u7eed\u7814\u7a76\u9020\u6210\u5f88\u5927\u7684\u5f71\u54cd\uff0c\u5bf9\u4e8e\u6ca1\u6709\u628a\u63e1\u7684\u53c2\u6570\u4e00\u5b9a\u8981\u8c28\u614e\u67e5\u9605\u6559\u7a0b\uff0c\u4e0d\u53ef\u4ee5\u968f\u4fbf\u4fee\u6539\u54e6~<\/span><\/p>\n\u90a3\u4e48\u672c\u6b21\u7684\u5206\u4eab\u5c31\u5230\u8fd9\u91cc\u7ed3\u675f\u5566\uff0c\u5982\u679c\u5c0f\u4f19\u4f34\u4eec\u5e73\u65f6\u5728\u751f\u4fe1\u5206\u6790\u7684\u64cd\u4f5c\u8fc7\u7a0b\u4e2d\u9047\u5230\u56f0\u96be\uff0c\u6b22\u8fce\u5927\u5bb6\u4f7f\u7528\u5c0f\u679c\u5f00\u53d1\u7684\u751f\u4fe1\u5de5\u5177\u5e73\u53f0<\/span>http:\/\/www.biocloudservice.com\/home.html<\/span>\u54e6\u3002\u6211\u4eec\u4e0b\u6b21\u518d\u89c1\u5566\uff0c\u62dc\u62dc~ <\/span><o:page><\/o:page><\/p>\n<section powered-by=\"xiumi.us\" style=\"margin-bottom: 0px;\">\n<section>\n<section powered-by=\"xiumi.us\">\n<section>\n<section powered-by=\"xiumi.us\">\n<section>\n<section powered-by=\"xiumi.us\">\n<section>\n<section>\n<img decoding=\"async\" class=\"rich_pages wxw-img\" data-galleryid=\"\" data-imgfileid=\"100014653\" data-ratio=\"0.5555555555555556\" data-s=\"300,640\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/30_VmRkv7tSNKliafDnsuFR7BoeDgBrww.jpg\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_jpg\/zcicibWZessAxPqeNQsFjm2HibIuSld9Nh9GicQSWhJwHjia5tEevQvDIebLErVmRkv7tSNKliafDnsuFR7BoeDgBrww\/640?wx_fmt=jpeg&from=appmsg'\" data-type=\"jpeg\" data-w=\"900\" style=\"font-size: var(--articleFontsize);letter-spacing: 0.034em;\" \/> <\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<p style=\"margin-left: 0pt;letter-spacing: 0.578px;text-indent: 0pt;text-wrap: wrap;text-align: justify;line-height: normal;font-size: 12pt;font-family: helvetica;color: rgb(0, 0, 0);break-after: auto;margin-top: 8px;margin-bottom: 0px;\"><img decoding=\"async\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014654\" data-ratio=\"0.38981481481481484\" data-s=\"300,640\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/31_FbEg9fibwQicL8l2ExKOZZTmAHXabQ.png?w=640\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAx3HetBkB7aOGibFWKqibqIATyC4zFibzCgdrxFwRep6cDMLIbA0FbEg9fibwQicL8l2ExKOZZTmAHXabQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" style=\"font-size: var(--articleFontsize);letter-spacing: 0.034em;caret-color: rgba(0, 0, 0, 0);\" data-recalc-dims=\"1\" \/><\/p>\n<section powered-by=\"xiumi.us\" style=\"margin-bottom: 0px;letter-spacing: 0.578px;text-wrap: wrap;outline: 0px;font-family: system-ui, -apple-system, BlinkMacSystemFont, "Helvetica Neue", "PingFang SC", "Hiragino Sans GB", "Microsoft YaHei UI", "Microsoft YaHei", Arial, sans-serif;background-color: rgb(255, 255, 255);text-align: left;\">\n<section style=\"outline: 0px;font-size: 16px;margin-top: 8px;margin-bottom: 0px;\">\n<section powered-by=\"xiumi.us\" style=\"margin: 10px;outline: 0px;justify-content: flex-start;display: flex;flex-flow: row;\">\n<section style=\"padding-right: 10px;padding-left: 10px;outline: 0px;display: inline-block;width: 558px;vertical-align: top;border-style: dashed;border-width: 1px;border-color: rgb(62, 62, 62);align-self: flex-start;flex: 0 0 auto;\">\n<section powered-by=\"xiumi.us\" style=\"margin-top: 10px;margin-bottom: 10px;outline: 0px;\">\n<section style=\"outline: 0px;display: inline-block;width: 536px;border-width: 0px 0px 0px 10px;border-style: solid;border-left-color: rgb(144, 215, 236);border-right-color: rgb(46, 172, 109);box-shadow: rgb(0, 0, 0) 0px 0px 0px;border-bottom-left-radius: 0px;\">\n<section powered-by=\"xiumi.us\" style=\"padding-right: 3px;padding-left: 3px;outline: 0px;\">\n<section style=\"margin-top: 0.95em;margin-bottom: -0.65em;outline: 0px;display: inline-block;width: 520px;vertical-align: top;\">\n<section style=\"margin-top: -1em;padding: 3px 10px;outline: 0px;display: inline-block;vertical-align: top;color: rgb(0, 154, 68);\">\n\u5f80\u671f\u63a8\u8350<\/strong><\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<section powered-by=\"xiumi.us\" style=\"outline: 0px;text-align: justify;\">\n<section style=\"outline: 0px;letter-spacing: 0.578px;line-height: 1.75em;\"><a target=\"_blank\" href=\"http:\/\/mp.weixin.qq.com\/s?__biz=Mzg3OTg3MjQyNg==&mid=2247491794&idx=1&sn=2b7a4de95169c79202e44813885a8250&chksm=cf7f7017f808f9015689839fe4057fd418bf7b20eb1dfb5a28cd92e56a41b5605e62bfbc16fb&scene=21#wechat_redirect\" textvalue=\"1.\u642d\u5efa\u751f\u4fe1\u5206\u6790\u6d41\u6c34\u7ebf\uff0c\u5982\u5de5\u5382\u4e00\u683724\u5c0f\u65f6\u8fd0\u8f6cSnakemake\u2014\u2014\u8fdb\u9636\u547d\u4ee4\" linktype=\"text\" imgurl=\"\" imgdata=\"null\" data-itemshowtype=\"0\" tab=\"innerlink\" data-linktype=\"2\" hasload=\"1\" style=\"color: var(--weui-LINK);outline: 0px;cursor: pointer;font-size: 16px;\" rel=\"noopener\">1.\u642d\u5efa\u751f\u4fe1\u5206\u6790\u6d41\u6c34\u7ebf\uff0c\u5982\u5de5\u5382\u4e00\u683724\u5c0f\u65f6\u8fd0\u8f6cSnakemake\u2014\u2014\u8fdb\u9636\u547d\u4ee4<\/span><\/a> <\/section>\n<section style=\"outline: 0px;letter-spacing: 0.578px;line-height: 1.75em;\"><a target=\"_blank\" 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weui-wa-hotarea\" id=\"js_name\">\u751f\u4fe1\u679c <\/a><\/span>2023-12-31 19:00:21<\/em><\/div>\n<content><\/p>\n<div class=\"topic\">\n\u6536\u5f55\u4e8e\u8bdd\u9898<\/p>\n<a href=\"https:\/\/mp.weixin.qq.com\/mp\/appmsgalbum?__biz=Mzg3OTg3MjQyNg==&action=getalbum&album_id=2664545260517294084#wechat_redirect\" title=\"\u751f\u4fe1\u5b9e\u64cd\" target=\"_blank\" rel=\"noopener\">#\u751f\u4fe1\u5b9e\u64cd<\/a><\/p>\n<\/div>\n<img decoding=\"async\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/1_rE2v0O5WiaUDJjgv5bxK2G1ePHyH2g-58.jpg?w=640\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_jpg\/zcicibWZessAysHY49vPGCraibakiaNq6hQgn8C5MfvVLQGxlNZPEia2PajKAzrE2v0O5WiaUDJjgv5bxK2G1ePHyH2g\/640?wx_fmt=jpeg&wxfrom=5&wx_lazy=1&wx_co=1'\" class=\"rich_pages wxw-img\" data-ratio=\"0.23333333333333334\" data-w=\"1080\" data-imgfileid=\"100014651\" data-recalc-dims=\"1\" \/><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u5927\u5bb6\u597d\uff0c\u5728\u524d\u9762\u7684\u5185\u5bb9\u4e2d\u5c0f\u679c\u7ed9\u5927\u5bb6\u5206\u4eab\u4e86\u5982\u4f55\u5b9a\u4e49\u6d3b\u6027\u4f4d\u70b9\u3001Libdock\u5206\u5b50\u5bf9\u63a5\u7684\u8be6\u7ec6\u53c2\u6570\u4ecb\u7ecd\u4ee5\u53ca\u64cd\u4f5c\u6d41\u7a0b\u548cDiscovery studio\u63d0\u4f9b\u7684\u5404\u9879\u5206\u5b50\u5bf9\u63a5\u529f\u80fd\u4ee5\u53ca\u5982\u4f55\u67e5\u770b\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\uff0c\u76f8\u4fe1\u5c0f\u4f19\u4f34\u4eec\u90fd\u662f\u6536\u83b7\u6ee1\u6ee1\u3002<\/span><\/p>\n\u4f46\u662f\u5982\u679c\u60f3\u8981\u6210\u957f\u4e3a\u5927\u795e\uff0c\u5206\u5b50\u5bf9\u63a5\u53ea\u638c\u63e1Libdock\u4e00\u79cd\u662f\u8fdc\u8fdc\u4e0d\u591f\u7684\u3002\u90a3\u4e48\u8fd9\u4e00\u6b21\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u5206\u4eab\u4e00\u4e0bGOLD\u5206\u5b50\u5bf9\u63a5\u8be6\u7ec6\u6559\u7a0b\u3002\u5e9f\u8bdd\u4e0d\u591a\u8bf4\uff0c\u6211\u4eec\u76f4\u63a5\u5f00\u59cb\u5427~<\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u5168\u90e8\u53c2\u6570\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014628\" data-ratio=\"1.963531669865643\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/2_v0Npp18vu31aEXG0ibVfPYSnUUrP7w.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS901rrWzbVWdBJiceexIEd9j1oNMv0Npp18vu31aEXG0ibVfPYSnUUrP7w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"521\" height=\"1099.5899658203125\" width=\"560.010009765625\" \/><\/span> <\/span><o:page><\/o:page><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014624\" data-ratio=\"1.9540229885057472\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/3_4eUibqE5ibzyxFcYrS6OuIJn47FicA.png?resize=560%2C1094\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9ugovc9KPeriae4icHsRKLDP2M7box4eUibqE5ibzyxFcYrS6OuIJn47FicA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"522\" height=\"1094 .27001953125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span> <\/span><o:page><\/o:page><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u5b98\u65b9\u6587\u6863:<\/span><\/p>\n<span style=\"font-variant-numeric: normal;font-variant-east-asian: normal;font-variant-alternates: normal;font-variant-position: normal;font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;font-size: 16px;\"> <o:p> <\/o:p><\/span> <\/span><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014627\" data-ratio=\"1.417890520694259\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/4_B4g0jGDRKmZIv7sxwEhs5cyFcPtwpQ.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9IQPAqJfKdtlkeljXcXSUxwtRB4g0jGDRKmZIv7sxwEhs5cyFcPtwpQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"749\" height=\"794.030029296875\" width=\"560.010009765625\" \/><\/span><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014625\" data-ratio=\"1.4069148936170213\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/5_blWia5G0fZegPB6ia1MRX5Bcs3ojeA.png?resize=560%2C787\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9NK7kciboR5jySgiaIL0uxpbv3iccUiblWia5G0fZegPB6ia1MRX5Bcs3ojeA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"787 .8800048828125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014626\" data-ratio=\"0.5756358768406962\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/6_b1znqFkIX5FUZ4AtPVPeiab5SAnf2Q.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9vxBEQ0icoIZTC0Lzu7VdlmGw2sib1znqFkIX5FUZ4AtPVPeiab5SAnf2Q\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"747\" height=\"322.3599853515625\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGOLD 5.2\u7528\u6237\u624b\u518c\uff1a<\/span>Protein\u2013ligand Docking in | CCDC (cam.ac.uk)<\/span> <\/span><o:page><\/o:page><\/p>\nGOLD\u53c2\u6570\u5b98\u65b9\u6587\u6863\uff1a<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014630\" data-ratio=\"1.411451398135819\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/7_nt7kDyG6H21kSfh04vhnHdeKRtarHA.png?resize=560%2C790\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9E2Xia40yGibPP2p6ZrGNmGB0iaZnt7kDyG6H21kSfh04vhnHdeKRtarHA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"790 .4200439453125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014629\" data-ratio=\"1.0467914438502675\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/8_OgDjWVe5zef822kgM3XmRhEMqFzyxw.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9AX6TaSC3dm3LdmrBmozo16vLOgDjWVe5zef822kgM3XmRhEMqFzyxw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"748\" height=\"586.2100219726562\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014631\" data-ratio=\"1.4106666666666667\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/9_zotK1b6ec8tmN42Jxck5KDicXulsxA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9wVNKw8KWyBn9LnYmQ001qNQBibzotK1b6ec8tmN42Jxck5KDicXulsxA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"750\" height=\"789.989990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014632\" data-ratio=\"1.1303191489361701\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/10_KL48cPYJOgXAUQ7WiaxFZia3zRvvAg.png?resize=560%2C632\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9rwdYTcJdCRzv4xKSjmfANjfKJuKL48cPYJOgXAUQ7WiaxFZia3zRvvAg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"632 .989990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014633\" data-ratio=\"1.1122994652406417\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/11_fIJMqoicdRGjYnykvMbToILsukWqcw.png?resize=560%2C622\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9AODffMj4TYx1FPhEib6iaLspd7IfIJMqoicdRGjYnykvMbToILsukWqcw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"748\" height=\"622 .9000244140625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014638\" data-ratio=\"1.3302263648468708\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/12_EUeOWRDaRYavicaxtOI7ib8Lk3zJUg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9qHmfm77ycjvjHkaNmiaJz2eattiaEUeOWRDaRYavicaxtOI7ib8Lk3zJUg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"744.9400024414062\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014634\" data-ratio=\"1.2805851063829787\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/13_Burvyr9AoC1XyYhjjLoVUfniazhc3w.png?resize=560%2C717\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9TicicKdiauQnqnM0SxAH5EdOLkogBurvyr9AoC1XyYhjjLoVUfniazhc3w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"752\" height=\"717 .1400146484375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014637\" data-ratio=\"1.1742627345844503\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/14_jCQqtKHlPMlUqs1s5Y6ASia5SZV2XA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9hiaEzeyzOBOibI4DJRKgYN7gseqjCQqtKHlPMlUqs1s5Y6ASia5SZV2XA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"746\" height=\"657.5999755859375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014635\" data-ratio=\"1.218958611481976\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/15_69p8WhBT3CoPpcg8oy1PDE1O9g7AAQ.png?resize=560%2C682\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9zvEutFriaTo4KEPSDpSxMB4wr69p8WhBT3CoPpcg8oy1PDE1O9g7AAQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"749\" height=\"682 .6300048828125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014636\" data-ratio=\"1.3943472409152087\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/16_1PkhSdpkYRBBYRqVqAibg5SwU1W7Ng.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS93nGEZ2tCn8XyPvte7AhmEnZUT1PkhSdpkYRBBYRqVqAibg5SwU1W7Ng\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"743\" height=\"780.8499755859375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span> <\/span><o:page><\/o:page><\/p>\n <\/span><o:p style=\"font-size: 12pt;font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;\"> <\/span><\/o:p><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014639\" data-ratio=\"0.312\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/17_jhkhUGyzEJqmVluZJDkC4MIZJLluOg.png?resize=560%2C174\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9U9Bd1QeibBps6940ysHH7yyOiajhkhUGyzEJqmVluZJDkC4MIZJLluOg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"750\" height=\"174 .72000122070312\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n\u53c2\u6570\u8be6\u89e3\uff1a<\/span><\/strong><\/span><\/p>\n\u4e0b\u9762\u5c0f\u679c\u5c31\u7ed9\u5c0f\u4f19\u4f34\u4eec\u8be6\u7ec6\u4ecb\u7ecd\u4e00\u4e0bGOLD\u7684\u5404\u9879\u53c2\u6570\u4fe1\u606f\u4ee5\u53ca\u5e94\u8be5\u5982\u4f55\u8bbe\u5b9a\uff1a<\/span><\/p>\n\u57fa\u7840\u8bbe\u7f6e\uff1a<\/span><\/strong><\/span><\/p>\nInput Receptor\uff1a\u9009\u62e9\u53d7\u4f53\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u86cb\u767d\u540d:\u86cb\u767d\u540d;\uff08\u6ce8\u610f\uff1a\u53d7\u4f53\u4e0d\u5e94\u5305\u542b\u4ea4\u66ff\u6784\u8c61\uff09<\/span><\/p>\nFlexible Side Chains\uff1a\u5f53\u8fdb\u884c\u67d0\u4e9b\u5206\u5b50\u6a21\u62df\u6216\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u8ba1\u7b97\u65f6\uff0c\u53ef\u4ee5\u5141\u8bb8\u4e00\u4e9b\u6c28\u57fa\u9178\u6b8b\u57fa\u4e0d\u4fdd\u6301\u56fa\u5b9a\u7684\u6784\u8c61\u800c\u53d1\u751f\u65cb\u8f6c\u6216\u53d8\u52a8\uff0c\u4ece\u800c\u66f4\u597d\u5730\u6a21\u62df\u5206\u5b50\u6216\u86cb\u767d\u8d28\u5728\u4e0d\u540c\u73af\u5883\u4e0b\u7684\u67d4\u6027\u884c\u4e3a\u3002<\/span><\/p>\n\u5728Discovery Studio\u8f6f\u4ef6\u4e2d\uff0c\u6211\u4eec\u53ef\u4ee5\u9009\u62e9\u4e00\u4e2a\u5305\u542b\u4f60\u6240\u9700\u6b8b\u57fa\u7684\u7fa4\u7ec4\u3002\u800c\u5728Pipeline Pilot\u4e2d\uff0c\u6211\u4eec\u9700\u8981\u901a\u8fc7\u6307\u5b9a\u94fe\u7684\u540d\u79f0\u3001\u6b8b\u57fa\u7684\u540d\u79f0\u3001\u6b8b\u57fa\u7684\u5e8f\u53f7\u548c\u63d2\u5165\u4ee3\u7801\uff08\u53ef\u9009\uff09\u6765\u5b9a\u4e49\u6b8b\u57fa\u3002\uff08\u4f8b\u5982\uff0cA:TYR33\u8868\u793a\u94feA\u4e0a\u7684TYR\u6b8b\u57fa\u7684\u7b2c33\u4e2a\u6b8b\u57fa\uff0cA:LEU44\u8868\u793a\u94feA\u4e0a\u7684LEU\u6b8b\u57fa\u7684\u7b2c44\u4e2a\u6b8b\u57fa\u3002\uff09<\/span><\/p>\n\uff08\u6ce8\uff1a\u5728\u8fdb\u884c\u7279\u5b9a\u7684\u5bf9\u63a5\u8ba1\u7b97\u65f6\uff0c\u53ef\u80fd\u4e0d\u652f\u6301\u540c\u65f6\u5bf9\u591a\u4e2a\u53d7\u4f53\u8fdb\u884c\u5bf9\u63a5\u3002\uff09<\/span><\/p>\nGOLD\u8f6f\u4ef6\u5185\u90e8\u5305\u542b\u4e86\u4e00\u4e2arotamer\u5e93\u6587\u4ef6\uff0c\u5176\u4e2d\u8bb0\u5f55\u4e86\u5e38\u89c1\u6c28\u57fa\u9178\u4fa7\u94fe\u7684\u65cb\u8f6c\u6784\u8c61\u4fe1\u606f\u3002<\/span><\/p>\nInput Receptor Fix All Bonds\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\uff0c\u53d7\u4f53\u4e2d\u7684\u4e1d\u6c28\u9178\u3001\u82cf\u6c28\u9178\u3001\u8d56\u6c28\u9178NH3+\u548c\u916a\u6c28\u9178\u7f9f\u57fa\u56e2\u5c06\u88ab\u8fdb\u884c\u4f18\u5316\uff08\u65cb\u8f6c\uff09\u3002\u5982\u679c\u4e0d\u5e0c\u671b\u8fdb\u884c\u8fd9\u79cd\u65cb\u8f6c\uff0c\u53ef\u4ee5\u5c06\u8be5\u503c\u8bbe\u7f6e\u4e3aTrue\u4ee5\u7981\u7528\u3002<\/span><\/p>\nInput Ligands\uff1a\u9009\u62e9\u5bf9\u63a5\u7684\u5c0f\u5206\u5b50\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u5c0f\u5206\u5b50\u540d:All;<\/span> <\/span><o:page><\/o:page><\/p>\nInput Site Sphere\uff1a\u53c2\u6570\u4e3a\u5b9a\u4e49\u597d\u7684\u6d3b\u6027\u4f4d\u70b9\u7684\u5750\u6807\uff1b\u5c0f\u4f19\u4f34\u4eec\u53ef\u4ee5\u5728\u524d\u9762\u5b9a\u4e49\u6d3b\u6027\u4f4d\u70b9\u65f6\u67e5\u770b\u6bcf\u4e2a\u4f4d\u70b9\u7684\u5750\u6807\uff0c\u4ece\u800c\u5728\u8fd9\u91cc\u8fdb\u884c\u9009\u62e9\u3002\u8fd9\u4e00\u9879\u4e5f\u53ef\u4ee5\u586b\u5199\u7a7a\u767d\uff0c\u5728\u4e0b\u4e00\u9879Input Site Atoms\u4e2d\u901a\u8fc7\u53d7\u4f53\u539f\u5b50\u7d22\u5f15\u9009\u62e9\u3002<\/span><\/p>\nInput Site Atoms\uff1a\u9009\u62e9\u5305\u542b\u6240\u9700\u539f\u5b50\u7684\u7fa4\u7ec4\u5373\u53ef\u5b9a\u4e49\u7ed3\u5408\u4f4d\u70b9\u3002<\/span><\/p>\n\u9002\u5e94\u5ea6\u51fd\u6570\uff1a<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014641\" data-ratio=\"0.6724806201550387\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/18_m7huiamHZfqqwoEWbwrrdYGfMdRHxA.png?resize=560%2C376\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS98cDMrfmjYQwotVx406CYmLnlicm7huiamHZfqqwoEWbwrrdYGfMdRHxA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"516\" height=\"376 .5899658203125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nFitness Function\uff1a\u7528\u4e8e\u8bc4\u4f30\u6216\u8ba1\u7b97\u5728\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4e0d\u540c\u6784\u8c61\uff08\u59ff\u6001\uff09\u7684\u8d28\u91cf\u6216\u9002\u5e94\u6027\u3002GOLD\u63d0\u4f9b\u56db\u79cd\u8bc4\u5206\u51fd\u6570\uff1aGoldscore, Chemscore, ASP, CHEMPLP\u3002<\/span><\/p>\nGoldscore\uff1a\u662fGOLD\u8f6f\u4ef6\u63d0\u4f9b\u7684\u539f\u59cb\u8bc4\u5206\u51fd\u6570\u3002\u5b83\u7ecf\u8fc7\u4f18\u5316\uff0c\u7528\u4e8e\u9884\u6d4b\u914d\u4f53\u7ed3\u5408\u4f4d\u7f6e\uff0c\u5e76\u8003\u8651\u4e86\u6c22\u952e\u80fd\u3001\u8303\u5fb7\u534e\u80fd\u548c\u914d\u4f53\u626d\u66f2\u5e94\u53d8\u7b49\u56e0\u7d20\u3002<\/span><\/p>\nChemscore\uff1a\u901a\u8fc7\u56de\u5f52\u5206\u6790\u7ed3\u5408\u4eb2\u548c\u529b\u6570\u636e\u8fdb\u884c\u8bad\u7ec3\uff0c\u4f30\u8ba1\u914d\u4f53\u7ed3\u5408\u65f6\u53d1\u751f\u7684\u603b\u81ea\u7531\u80fd\u53d8\u5316\u3002<\/span><\/p>\nASP\uff1aAstex Statistical Potential (ASP) \u662f\u4ece\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u6570\u636e\u5e93\u4e2d\u5f97\u51fa\u7684\u539f\u5b50-\u539f\u5b50\u52bf\u80fd\uff0c\u53ef\u4e0e\u5176\u4ed6\u8bc4\u5206\u52bf\u80fd\uff08\u5982PMF\u548cDrugscore\uff09\u8fdb\u884c\u6bd4\u8f83\u3002ASP\u5177\u6709\u4e0eChemscore\u548cGoldscore\u76f8\u5f53\u7684\u51c6\u786e\u6027\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nCHEMPLP\uff1aPiecewise Linear Potential \u662f\u4e00\u79cd\u9488\u5bf9\u4f4d\u59ff\u9884\u6d4b\u8fdb\u884c\u4f18\u5316\u7684\u7ecf\u9a8c\u9002\u5e94\u5ea6\u51fd\u6570\u3002Piecewise Linear Potential (PLP) \u7528\u4e8e\u5efa\u6a21\u86cb\u767d\u8d28\u548c\u914d\u4f53\u4e4b\u95f4\u7684\u7acb\u4f53\u4e92\u8865\u6027\uff0c\u800cCHEMPLP\u8fd8\u8003\u8651\u4e86Chemscore\u4e2d\u57fa\u4e8e\u8ddd\u79bb\u548c\u89d2\u5ea6\u7684\u6c22\u952e\u548c\u91d1\u5c5e\u952e\u7ed3\u5408\u9879\u3002<\/span><\/p>\n<img decoding=\"async\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014657\" data-ratio=\"0.38981481481481484\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/19_IWicymEetCc6Enf2BkUE4Yz1Ya5e5w.png?w=640\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAyuYsqlJnQUJvnS2iciaDibtfbdV0VmHlriaSjYwjFPLp1BLjokHIWicymEetCc6Enf2BkUE4Yz1Ya5e5w\/640?wx_fmt=png&wxfrom=5&wx_lazy=1&wx_co=1'\" data-w=\"1080\" data-recalc-dims=\"1\" \/><\/span><\/p>\n\u9057\u4f20\u7b97\u6cd5\uff1a<\/span><\/strong><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014643\" data-ratio=\"0.44180225281602004\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/20_3ocIxjDPZqjicbd7GB2fwrsdJxWXyQ.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9XTNVrpTdCN9qSElUGrFz8yiarE3ocIxjDPZqjicbd7GB2fwrsdJxWXyQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"799\" height=\"247.41000366210938\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGA Parameters\uff1a\u9884\u5b9a\u4e49\u7684\u9057\u4f20\u7b97\u6cd5\uff08Genetic Algorithm\uff09\uff0c\u7528\u4e8e\u63a7\u5236\u7ed3\u679c\u7684\u901f\u5ea6\u548c\u8d28\u91cf\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u51e0\u4e2a\u9009\u9879\u4f9b\u5927\u5bb6\u9009\u62e9\uff1a<\/span><\/p>\nGOLD Default\uff1a\u5177\u6709\u8f83\u9ad8\u7684\u9884\u6d4b\u51c6\u786e\u6027\uff0c\u4f46\u76f8\u5bf9\u8f83\u6162\u3002<\/span><\/p>\n2 times speed up, 3 times speed up, 7-8 times speed up\uff1a\u4e24\u500d\u3001\u4e09\u500d\u548c\u4e03\u5230\u516b\u500d\u7684\u5bf9\u63a5\u901f\u5ea6\u3002<\/span><\/p>\nAutomatic\uff1a\u81ea\u52a8\u53c2\u6570\u8bbe\u7f6e\u3002<\/span><\/p>\nAutomatic Library Screening\uff1a\u6700\u5feb\u7684\u8bbe\u7f6e\uff0c\u56e0\u6b64\u53ef\u9760\u6027\u8f83\u4f4e\u3002Automatic Virtual Screening\uff1a\u9002\u7528\u4e8e\u5e38\u89c4\u5de5\u4f5c\uff0c\u901a\u5e38\u4e0e\u8f83\u6162\u7684\u8bbe\u7f6e\u5177\u6709\u53ef\u6bd4\u8f83\u7684\u9884\u6d4b\u51c6\u786e\u6027\uff0c\u9664\u975e\u914d\u4f53\u5177\u6709\u5927\u91cf\u53ef\u65cb\u8f6c\u7684\u626d\u66f2\u3002<\/span><\/p>\nAutomatic Default\uff1aGOLD\u5c06\u5c1d\u8bd5\u4e3a\u6bcf\u4e2a\u914d\u4f53\u5e94\u7528\u6700\u4f73\u8bbe\u7f6e\u3002<\/span><\/p>\n Automatic Very Flexible\uff1a\u4e00\u822c\u7528\u4e8e\u5927\u578b\u9ad8\u5ea6\u7075\u6d3b\u7684\u914d\u4f53\u3002\u8be5\u8bbe\u7f6e\u9884\u6d4b\u51c6\u786e\u6027\u8f83\u9ad8\uff0c\u4f46\u76f8\u5bf9\u8f83\u6162\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nGA Automatic Search Efficiency\uff1a\u63a7\u5236\u5bf9\u63a5\u901f\u5ea6\u548c\u9884\u6d4b\u51c6\u786e\u6027\u7684\u53c2\u6570\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u4f1a\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002\u8be5\u53c2\u6570\u53ef\u8bbe\u7f6e\u572810%\u548c200%\u4e4b\u95f4\u3002<\/span><\/p>\n\u5f53\u9009\u62e9\u81ea\u52a8\u8bbe\u7f6e\u65f6\uff0cGA\u53c2\u6570\u5c06\u6839\u636e\u6bcf\u4e2a\u914d\u4f53\u8fdb\u884c\u5b9e\u65f6\u786e\u5b9a\uff0c\u5e76\u8fdb\u884c\u4f18\u5316\u3002\u7531\u4e8e\u9057\u4f20\u7b97\u6cd5\u4f9d\u8d56\u4e8e\u53d8\u5316\u6765\u5bfb\u627e\u89e3\u51b3\u65b9\u6848\uff0c\u9650\u5236\u64cd\u4f5c\u6b21\u6570\u4f1a\u4f7f\u641c\u7d22\u7a7a\u95f4\u66f4\u53d7\u9650\u5236\u3002\u8be5\u53c2\u6570\u5141\u8bb8\u6211\u4eec\u51cf\u5c11\u641c\u7d22\u7a7a\u95f4\u7684\u8986\u76d6\u8303\u56f4\uff0c\u4ece\u800c\u589e\u52a0\u5bf9\u63a5\u901f\u5ea6\u3002<\/span><\/p>\n\u5982\u679c\u9700\u8981\u66f4\u5feb\u7684\u5bf9\u63a5\u65f6\u95f4\uff0c\u53ef\u4ee5\u964d\u4f4e\u641c\u7d22\u6548\u7387\u767e\u5206\u6bd4\u3002\u4f7f\u7528\u9ed8\u8ba4\u8bbe\u7f6e\uff08100%\uff09\uff0cGOLD\u5c06\u5c1d\u8bd5\u4e3a\u6bcf\u4e2a\u914d\u4f53\u5e94\u7528\u6700\u4f73\u8bbe\u7f6e\u3002\u5bf9\u4e8e\u5177\u67095\u4e2a\u53ef\u65cb\u8f6c\u952e\u7684\u4e2d\u7b49\u5927\u5c0f\u7684\u914d\u4f53\uff0c\u5927\u7ea6\u9700\u8981\u8fdb\u884c30,000\u6b21GA\u64cd\u4f5c\u3002\u5f53\u8bbe\u7f6e\u4e3a50%\u65f6\uff0c\u5bf9\u4e8e\u8be5\u914d\u4f53\uff0c\u5728\u5bf9\u63a5\u4e4b\u524d\u5c06\u7f29\u5c0f\u8be5\u503c\u4e3a15,000\uff0c\u4ece\u800c\u4f7f\u5bf9\u63a5\u901f\u5ea6\u52a0\u5feb2\u500d\u3002<\/span><\/p>\nGA Automatic Minimum Operations\uff1a\u5c06\u6bcf\u4e2a\u914d\u4f53\u90fd\u8bbe\u5b9a\u4e00\u4e2a\u6700\u5c0f\u64cd\u4f5c\u6b21\u6570\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002<\/span><\/p>\nGA Automatic Maximum Operations\uff1a\u8bbe\u7f6e\u6bcf\u4e2a\u914d\u4f53\u7684\u6700\u5927\u64cd\u4f5c\u6b21\u6570\u3002\u540c\u6837\u7684\uff0c\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u57fa\u4e8eGA\u53c2\u6570\u7684\u81ea\u52a8\u9884\u8bbe\u8bbe\u7f6e\u3002<\/span><\/p>\n\u63a7\u5236\u914d\u4f53\u5bf9\u63a5\uff1a<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014640\" data-ratio=\"0.6191677175283733\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/21_UObBXIrGJyia1rUUibyb2gdTicutgg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9WTvuBibbI7fUUGB0E6RuXw4M6OfeUObBXIrGJyia1rUUibyb2gdTicutgg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"793\" height=\"346.739990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nOptions\uff1a\u63a7\u5236\u914d\u4f53\u5bf9\u63a5\u7684\u9009\u9879\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u5bf9\u63a5\u6b21\u6570<\/span><\/strong><\/span><\/p>\nOptions Number of Dockings\uff1aGOLD\u5c06\u5bf9\u6bcf\u4e2a\u914d\u4f53\u8fdb\u884c\u591a\u6b21\u5bf9\u63a5\uff0c\u6bcf\u6b21\u4ece\u4e0d\u540c\u7684\u914d\u4f53\u53d6\u5411\u968f\u673a\u79cd\u7fa4\u5f00\u59cb\uff0c\u6700\u7ec8\u5c06\u4e0d\u540c\u7684\u5bf9\u63a5\u8fd0\u884c\u7ed3\u679c\u6309\u9002\u5e94\u5ea6\u8bc4\u5206\u8fdb\u884c\u6392\u540d\u3002\u51cf\u5c11\u5bf9\u63a5\u6b21\u6570\u53ef\u4ee5\u52a0\u5febGOLD\u7684\u901f\u5ea6\uff0c\u4f46\u589e\u52a0\u6b21\u6570\u4f1a\u63d0\u9ad8\u5f97\u5230\u6700\u5408\u9002\u5bf9\u63a5\u7ed3\u679c\u7684\u673a\u4f1a\u3002\u5982\u679c\u5728\u591a\u4e2a\u4e0d\u540c\u7684\u5bf9\u63a5\u8fd0\u884c\u4e2d\u627e\u5230\u76f8\u540c\u7684\u7b54\u6848\uff0c\u901a\u5e38\u610f\u5473\u7740\u8be5\u7b54\u6848\u662f\u6b63\u786e\u7684\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u793a\uff1a\u53ef\u4ee5\u4f7f\u7528\u63d0\u524d\u7ec8\u6b62\u9009\u9879\u6765\u9632\u6b62GOLD\u5728\u7b80\u5355\u7684\u914d\u4f53\u4e0a\u6267\u884c\u591a\u6b21\u5bf9\u63a5\u800c\u6d6a\u8d39\u65f6\u95f4\u3002<\/span><\/p>\n\u7a7a\u8154\u68c0\u6d4b<\/span><\/strong><\/span><\/p>\nOptions Detect Cavity\uff1a\u7a7a\u8154\u68c0\u6d4b\u7b97\u6cd5\u53ef\u4ee5\u7528\u6765\u9650\u5236\u611f\u5174\u8da3\u533a\u57df\u4e3a\u51f9\u51f8\u4e0d\u5e73\u3001\u6eb6\u5242\u53ef\u53ca\u7684\u8868\u9762\u3002<\/span><\/p>\n\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5<\/span><\/strong><\/span><\/p>\nOptions Solvate All\uff1a\u5bf9\u5b9a\u4e49\u7684\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u6bcf\u4e2a\u539f\u5b50\u8fdb\u884c\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5\uff08\u8ba1\u7b97\u5206\u5b50\u4e2d\u539f\u5b50\u6216\u5206\u5b50\u7684\u8868\u9762\u662f\u5426\u80fd\u591f\u88ab\u6eb6\u5242\uff08\u901a\u5e38\u662f\u6c34\uff09\u63a5\u89e6\u5230\u7684\u65b9\u6cd5\uff09<\/span><\/p>\n\u8be5\u8fc7\u7a0b\u5305\u62ec\u4ee5\u4e0b\u51e0\u4e2a\u6b65\u9aa4\uff1a\u9996\u5148\u8ba1\u7b97\u5b9a\u4e49\u7684\u7ed3\u5408\u4f4d\u70b9\u4e2d\u6bcf\u4e2a\u539f\u5b50\u7684\u6eb6\u5242\u53ef\u53ca\u8868\u9762\u3002\u7136\u540e\u4ec5\u5bf9\u53ef\u8bbf\u95ee\u7684\u86cb\u767d\u8d28\u539f\u5b50\u751f\u6210\u6f5c\u5728\u7684\u4f9b\u4f53\u548c\u53d7\u4f53\u914d\u4f4d\u70b9\uff08\u7528\u4e8e\u914d\u4f53\u653e\u7f6e\uff09\u3002\u5176\u6b21\u5bf9\u8fd9\u4e9b\u6f5c\u5728\u7684\u914d\u4f4d\u70b9\u8fdb\u884c\u6eb6\u5242\u53ef\u53ca\u6027\u6d4b\u8bd5\uff0c\u53ea\u4f7f\u7528\u90a3\u4e9b\u53ef\u8bbf\u95ee\u7684\u914d\u4f4d\u70b9\u3002<\/span><\/p>\n\u5c0f\u679c\u5728\u8fd9\u91cc\u7ed9\u5927\u5bb6\u4e3e\u4e2a\u4f8b\u5b50\uff0c\u4f8b\u5982\u8fd9\u4e2a\u9009\u9879\u53ef\u4ee5\u7528\u6765\u907f\u514d\u6fc0\u9176\u4e2d\u4e3b\u94fe\u7fb0\u57fa\u7684\u6eb6\u5242\u53ef\u53ca\u6027\u95ee\u9898\uff0c\u56e0\u4e3a\u5176\u4e2d\u4e00\u4e2a\u7fb0\u57fa\u5b64\u5bf9\u7535\u5b50\u901a\u5e38\u4f1a\u88ab\u76f8\u90bb\u539f\u5b50\u8131\u6eb6\u5242\u5316\u3002<\/span><\/p>\n\u59ff\u6001\u591a\u6837\u6027<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014642\" data-ratio=\"0.10756972111553785\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/22_cfxlKPJ035sWAr2z2Q16EpDm4Y5DgQ.png?resize=560%2C60\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9N8vvGErZ7834CILC6VGyBicbwcfxlKPJ035sWAr2z2Q16EpDm4Y5DgQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"753\" height=\"60 .239990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nGenerate Diverse Solutions\uff1a\u5728\u914d\u4f53\u6620\u5c04\u8fc7\u7a0b\u4e2d\uff0c\u4e3a\u4e86\u589e\u52a0\u59ff\u6001\uff08\u6784\u8c61\uff09\u7684\u591a\u6837\u6027\uff0cGOLD\u8f6f\u4ef6\u4f1a\u8bc4\u4f30\u751f\u6210\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u5df2\u6709\u89e3\u51b3\u65b9\u6848\u4e4b\u95f4\u7684\u5747\u65b9\u6839\u504f\u5dee\uff08RMSD\uff09\u3002RMSD\u662f\u4e00\u79cd\u7528\u4e8e\u6bd4\u8f83\u4e24\u4e2a\u7ed3\u6784\u4e4b\u95f4\u76f8\u4f3c\u6027\u7684\u5ea6\u91cf\u3002 <\/span><o:page><\/o:page><\/p>\n\u5982\u679c\u751f\u6210\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u5df2\u6709\u89e3\u51b3\u65b9\u6848\u4e4b\u95f4\u7684RMSD\u4f4e\u4e8e\u8bbe\u5b9a\u7684\u591a\u6837\u6027\u9608\u503c\uff0c\u6216\u8005\u5df2\u7ecf\u8fbe\u5230\u4e86\u6bcf\u4e2a\u805a\u7c7b\u7c07\u5141\u8bb8\u7684\u6700\u5927\u89e3\u51b3\u65b9\u6848\u6570\uff0cGOLD\u5c06\u62d2\u7edd\u8be5\u6620\u5c04\uff0c\u5e76\u91cd\u65b0\u8fdb\u884c\u6620\u5c04\u8fc7\u7a0b\u3002\u8fd9\u6837\u505a\u662f\u4e3a\u4e86\u786e\u4fdd\u751f\u6210\u7684\u89e3\u51b3\u65b9\u6848\u5177\u6709\u8db3\u591f\u7684\u591a\u6837\u6027\u3002<\/span><\/p>\nGOLD\u8fd8\u4f1a\u8ffd\u8e2a\u6620\u5c04\u8fc7\u7a0b\u4e2d\u7684\u4efb\u4f55\u5931\u8d25\u60c5\u51b5\u3002\u5982\u679c\u8fbe\u5230\u4e86\u8bbe\u5b9a\u7684\u5931\u8d25\u9608\u503c\uff0c\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u7684\u751f\u6210\u4ee3\u7801\u5c06\u88ab\u5173\u95ed\uff0c\u5373\u4e0d\u518d\u5c1d\u8bd5\u751f\u6210\u66f4\u591a\u7684\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u3002<\/span><\/p>\nGenerate Diverse Solutions Cluster Size\uff1a\u5728\u5b9a\u4e49\u7684\u751f\u6210\u591a\u6837\u6027\u89e3\u51b3\u65b9\u6848\u7684RMSD\u8303\u56f4\u5185\uff0c\u805a\u7c7b\u4e2d\u4e0d\u540c\u914d\u4f53\u59ff\u52bf\u7684\u6570\u91cf\u3002<\/span><\/p>\nGenerate Diverse Solutions RMSD\uff1a\u7528\u4e8e\u786e\u5b9a\u4e0d\u540c\u89e3\u51b3\u65b9\u6848\u662f\u5426\u5c5e\u4e8e\u540c\u4e00\u805a\u7c7b\u7684RMSD\u622a\u65ad\uff08\u00c5\uff09\u503c\u3002<\/span><\/p>\n\u63d0\u524d\u7ec8\u6b62<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014646\" data-ratio=\"0.11096433289299867\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/23_RhLwICl5VcXaia6BibO5Bc2p8a7e9w.png?resize=560%2C62\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS94s5vcmFos0GbqUJFICiaIdPSqFlRhLwICl5VcXaia6BibO5Bc2p8a7e9w\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"757\" height=\"62 .1400146484375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nEarly Termination\uff1a\u5141\u8bb8\u914d\u4f53\u7684\u5bf9\u63a5\u5728\u7279\u5b9a\u6b21\u6570\u7684\u8fd0\u884c\u4e2d\u7ed9\u51fa\u57fa\u672c\u76f8\u540c\u7684\u59ff\u52bf\u540e\u7ec8\u6b62\u3002<\/span><\/p>\nEarly Termination Number of Solutions\uff1a\u5728\u63d0\u524d\u7ec8\u6b62\u4e4b\u524d\u751f\u6210\u7684\u89e3\u51b3\u65b9\u6848\u6570\u91cf\u3002\u5982\u679c\u5728\u7ed9\u5b9a\u7684\u914d\u4f53\u4e2d\uff0c\u9876\u90e8\u59ff\u52bf\u7684\u6570\u91cf\u5728\u63d0\u524d\u7ec8\u6b62RMSD \u00c5\u8303\u56f4\u5185\u76f8\u4e92\u63a5\u8fd1\uff0c\u5219GOLD\u5c06\u7ec8\u6b62\u5bf9\u8be5\u914d\u4f53\u7684\u5bf9\u63a5\u3002<\/span><\/p>\n\u4f8b\u5982\uff0c\u5982\u679c\u5c06\u5176\u8bbe\u7f6e\u4e3a3\uff0c\u5e76\u5c06\u63d0\u524d\u7ec8\u6b62RMSD\u8bbe\u7f6e\u4e3a1.5 \u00c5\uff0c\u5219\u5f53\u524d3\u4e2a\u89e3\u51b3\u65b9\u6848\u7684RMSD\u76f8\u4e92\u4e4b\u95f4\u57281.5 \u00c5\u4ee5\u5185\u65f6\uff0c\u5bf9\u63a5\u5c06\u7ec8\u6b62\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u63d0\u524d\u7ec8\u6b62\u5e76\u4e0d\u603b\u80fd\u8282\u7701\u65f6\u95f4\uff0c\u56e0\u4e3a\u5b83\u5f80\u5f80\u7528\u4e8e\u6613\u4e8e\u5bf9\u63a5\uff08\u5373\u76f8\u5bf9\u521a\u6027\uff09\u7684\u914d\u4f53\uff0c\u8fd9\u4e9b\u914d\u4f53\u672c\u8eab\u7684\u5bf9\u63a5\u901f\u5ea6\u5c31\u5f88\u5feb\u3002<\/span><\/p>\nEarly Termination RMSD\uff1a\u63d0\u524d\u7ec8\u6b62\u7684\u5747\u65b9\u6839\u504f\u5dee\uff08\u00c5\uff09\u503c\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u52a0\u5165\u6c34\u5206\u5b50<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014647\" data-ratio=\"0.623279098873592\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/24_jBcyv27AeVOrOzxsicf4hezXYArsYw.png?resize=560%2C349\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9uFydvvP5g8An0guaXTiaAvVMEUjBcyv27AeVOrOzxsicf4hezXYArsYw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"799\" height=\"349 .0400085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nOptions Input Waters\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u52a0\u5165\u4e00\u4e2a\u542b\u6709\u6c34\u5206\u5b50\u7684\u7ed3\u6784\u3002<\/span><\/p>\n\u53ef\u4ee5\u4f7f\u7528\u4ee5\u4e0b\u9009\u9879\u9009\u62e9\u5176\u4e2d\u7684\u7ec4\uff1a<\/span><\/p>\n\u7ec4\u65cb\u8f6c\uff08Group Spin\uff09\uff1aGOLD\u65cb\u8f6c\uff08\u65cb\u8f6c\uff09\u6c34\u5206\u5b50\u3002<\/span><\/p>\n\u7ec4\u5207\u6362\uff08Group Toggle\uff09\uff1aGOLD\u51b3\u5b9a\u662f\u5426\u5b58\u5728\u6c34\u5206\u5b50\uff08\u5373\u88ab\u914d\u4f53\u6240\u7ed3\u5408\u6216\u88ab\u7f6e\u6362\uff09\u3002<\/span><\/p>\n\u7ec4\u5e73\u79fb\uff08Group Translate\uff09\uff1a\u5141\u8bb8\u6c34\u5206\u5b50\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u8fdb\u884c\u5e73\u79fb\u548c\u65cb\u8f6c\uff08\u4ec5\u9002\u7528\u4e8eGOLD 5\uff09\u3002<\/span><\/p>\nOptions Input Waters Group Spin\uff1a\u5141\u8bb8\u4f18\u5316\u8fc7\u7a0b\u4e2d\u6240\u9009\u7684\u6c34\u5206\u5b50\u65cb\u8f6c\u3002<\/span><\/p>\n\u5728Discovery Studio\u4e2d\uff0c\u4ece\u8f93\u5165\u6c34\u5206\u5b50\uff08Input Waters\uff09\u4e2d\u9009\u62e9\u5305\u542b\u6240\u9700\u6c34\u5206\u5b50\u7684\u7ec4\u3002\u5728Pipeline Pilot\u4e2d\uff0c\u4ece\u8f93\u5165\u6c34\u5206\u5b50\uff08Input Waters\uff09\u4e2d\u6307\u5b9a\u6c34\u6c27\u539f\u5b50\u7684\u539f\u5b50\u7f16\u53f7\uff08\u7a7a\u683c\u6216\u9017\u53f7\u5206\u9694\uff09\u3002 <\/span><o:page><\/o:page><\/p>\nOptions Input Waters Group Toggle\uff1a\u6307\u5b9a\u7684\u6c34\u5206\u5b50\u53ef\u4ee5\u8fdb\u884c\u5207\u6362\u3002\u5bf9\u4e8e\u5217\u8868\u4e2d\u7684\u6c34\u5206\u5b50\uff0c\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\uff0cGOLD\u5c06\u51b3\u5b9a\u6c34\u5206\u5b50\u662f\u5426\u5b58\u5728\uff08\u5373\u88ab\u914d\u4f53\u6240\u7ed3\u5408\u6216\u88ab\u7f6e\u6362\uff09\u3002<\/span><\/p>\nOptions Input Waters Group Translate\uff1a\u6307\u5b9a\u7684\u6c34\u5206\u5b50\u53ef\u4ee5\u8fdb\u884c\u5e73\u79fb\u548c\u65cb\u8f6c\uff0c\u6700\u5927\u5e73\u79fb\u8ddd\u79bb\u53ef\u4ee5\u5728\u8ddd\u79bb\u4e2d\u6307\u5b9a\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u6b64\u529f\u80fd\u4ec5\u9002\u7528\u4e8eGOLD 5\u7248\u672c\u3002<\/span><\/p>\nOptions Input Waters Group Translate Distance\uff1a\u6307\u5b9a\u6c34\u5206\u5b50\u5141\u8bb8\u8fdb\u884c\u5e73\u79fb\u7684\u6700\u5927\u8ddd\u79bb\uff08\u5355\u4f4d\u4e3a\u00c5\uff09\u3002<\/span><\/p>\n\u7ea6\u675f\u9009\u9879<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014644\" data-ratio=\"0.5866666666666667\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/25_MenQ25br0puiciaQYABN08eiabdq6g.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9KnVoomx3csgYmlsMKuUeuL6UXfAMenQ25br0puiciaQYABN08eiabdq6g\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"525\" height=\"328.5400390625\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nConstraints\uff1a\u63a7\u5236\u5bf9\u63a5\u7ea6\u675f\u7684\u9009\u9879<\/span><\/p>\nInteraction Filters\uff1a\u5e94\u8be5\u4e0e\u914d\u4f53\u5f62\u6210\u6c22\u952e\u7684\u86cb\u767d\u8d28\u539f\u5b50\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u4ee5\u4f7f\u7528Discovery Studio\u4e2d\u7684”Dock Ligands”\u5de5\u5177\uff0c\u4f7f\u7528”Define Interaction Site”\u547d\u4ee4\u6765\u5b9a\u4e49\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\u3002\u5728Pipeline Pilot\u4e2d\uff0c\u9700\u6307\u5b9a\u7ea6\u675f\u6743\u91cd\uff08constraint weight\uff09\u3001\u51e0\u4f55\u6743\u91cd\uff08geometry weight\uff09\u548c\u539f\u5b50\u7f16\u53f7\u3002\u7ea6\u675f\u6743\u91cd\u5b9a\u4e49\u4e86GOLD\u5728\u5f62\u6210\u6307\u5b9a\u6c22\u952e\u65f6\u65bd\u52a0\u7684\u504f\u597d\u5f3a\u5ea6\u3002\u6743\u91cd\u53ef\u4ee5\u5728Discovery Studio\u4e2d\u7684\u6570\u636e\u8868\u6216\u9996\u9009\u9879\u4e2d\u8fdb\u884c\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\n\u51e0\u4f55\u6743\u91cd\u5b9a\u4e49\u4e86\u4e00\u4e2a\u6c22\u952e\u76f8\u4e92\u4f5c\u7528\u5fc5\u987b\u6709\u591a\u597d\u624d\u88abGOLD\u8ba4\u4e3a\u662f\u4e00\u4e2a\u6c22\u952e\uff08\u53d6\u503c\u8303\u56f4\u4e3a0\u52301\uff0c\u9ed8\u8ba4\u4e3a0.005\uff09\u3002<\/span><\/p>\n\u4f8b\u5982\uff1a10 0.005 1983 1984\u8868\u793a\u5bf9\u4e8e\u539f\u5b50\u7f16\u53f7\u4e3a1983\u548c1984\u7684\u539f\u5b50\uff0c\u6307\u5b9a\u4e86\u7ea6\u675f\u6743\u91cd\u4e3a10\uff0c\u51e0\u4f55\u6743\u91cd\u4e3a0.005\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff0c\u5728\u4f7f\u7528\u591a\u4e2a\u53d7\u4f53\u8fdb\u884c\u5bf9\u63a5\uff08\u96c6\u5408\u5bf9\u63a5\uff09\u65f6\u4e0d\u53ef\u7528\u6b64\u529f\u80fd\u3002<\/span><\/p>\nConstraints Input Scaffolds\uff1a\u6307\u5b9a\u4e00\u4e2a\u6216\u591a\u4e2a\u5305\u542b\u914d\u4f53\u6216\u7247\u6bb5\u7684\u6587\u4ef6\uff08\u901a\u5e38\u662fMDL MOL\/SD\u6587\u4ef6\uff09\u7528\u4e8e\u9650\u5236\u5339\u914d\u8fc7\u7a0b\u3002\u6211\u4eec\u53ef\u4ee5\u901a\u8fc7\u4f7f\u7528\u811a\u624b\u67b6\u5339\u914d\u7ea6\u675f\uff0c\u5c06\u7247\u6bb5\u56fa\u5b9a\u5728\u7ed3\u5408\u4f4d\u70b9\u7684\u7279\u5b9a\u4f4d\u7f6e\u4e0a\uff0c\u800c\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4e0d\u4f1a\u6539\u53d8\u7247\u6bb5\u7684\u5f62\u72b6\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u6709\u7591\u95ee\uff0c\u4ec0\u4e48\u662f\u201c\u811a\u624b\u67b6\u201d\u5462\uff1f\u5728\u836f\u7269\u53d1\u73b0\u548c\u5316\u5b66\u5408\u6210\u4e2d\uff0c\u811a\u624b\u67b6\uff08scaffold\uff09\u662f\u6307\u5206\u5b50\u7ed3\u6784\u4e2d\u7684\u6838\u5fc3\u6846\u67b6\u6216\u57fa\u672c\u9aa8\u67b6\u3002\u5b83\u662f\u5177\u6709\u7279\u5b9a\u529f\u80fd\u548c\u6d3b\u6027\u7684\u5316\u5408\u7269\u7cfb\u5217\u4e2d\u5171\u6709\u7684\u90e8\u5206\u3002\u811a\u624b\u67b6\u901a\u5e38\u7531\u4e00\u7cfb\u5217\u539f\u5b50\u548c\u952e\u8fde\u63a5\u800c\u6210\uff0c\u4ee3\u8868\u4e86\u5316\u5408\u7269\u7684\u4e3b\u8981\u7ed3\u6784\u7279\u5f81\u3002<\/span><\/p>\n\u5bf9\u4e8e\u6bcf\u4e2a\u914d\u4f53\uff0c\u53ea\u80fd\u540c\u65f6\u5339\u914d\u4e00\u4e2a\u811a\u624b\u67b6\u3002\u7cfb\u7edf\u5c06\u6309\u7167\u6211\u4eec\u6307\u5b9a\u7684\u987a\u5e8f\u9010\u4e2a\u8bc4\u4f30\u811a\u624b\u67b6\uff0c\u9996\u5148\u4e0e\u914d\u4f53\u5339\u914d\u6210\u529f\u7684\u811a\u624b\u67b6\u5c06\u88ab\u4f7f\u7528\u3002\u8fd9\u610f\u5473\u7740\u4f60\u53ef\u4ee5\u6307\u5b9a\u4e24\u4e2a\u6216\u591a\u4e2a\u4e0d\u540c\u7684\u811a\u624b\u67b6\uff0c\u7cfb\u7edf\u5c06\u9009\u62e9\u9996\u5148\u5339\u914d\u6210\u529f\u7684\u811a\u624b\u67b6\u3002\u8fd9\u5728\u5bf9\u63a5\u591a\u4e2a\u4e0d\u540c\u7cfb\u5217\u7684\u5316\u5408\u7269\u65f6\u975e\u5e38\u6709\u7528\u3002<\/span><\/p>\n\u5728Discovery Studio\u4e2d\uff0c\u6211\u4eec\u8fd8\u53ef\u4ee5\u9009\u62e9\u6307\u5b9a\u6d3b\u52a8\u5206\u5b50\u7a97\u53e3\u4e2d\u7684\u6240\u6709\u3001\u9009\u5b9a\u6216\u53ef\u89c1\u7684\u914d\u4f53\u3002\u7136\u800c\uff0c\u4e3a\u4e86\u83b7\u5f97\u6700\u4f73\u6027\u80fd\uff0c\u5c0f\u679c\u5efa\u8bae\u5927\u5bb6\u4f7f\u7528\u6587\u4ef6\u6765\u6307\u5b9a\u914d\u4f53\u6216\u7247\u6bb5\u3002<\/span><\/p>\n\u9700\u8981\u6ce8\u610f\u7684\u662f\uff0c\u5982\u679c\u6307\u5b9a\u7684\u6587\u4ef6\u5728\u670d\u52a1\u5668\u4e0a\u53ef\u7528\uff0c\u6027\u80fd\u4f1a\u66f4\u597d\uff0c\u56e0\u4e3a\u7cfb\u7edf\u4e0d\u9700\u8981\u521b\u5efa\u6587\u4ef6\u7684\u526f\u672c\u3002<\/span><\/p>\nConstraints Input Scaffolds Constraint Weight\uff1a\u8be5\u53c2\u6570\u51b3\u5b9a\u914d\u4f53\u539f\u5b50\u4e0e\u811a\u624b\u67b6\u7684\u5339\u914d\u7a0b\u5ea6\uff0c\u5c06\u6743\u91cd\u8bbe\u7f6e\u5f97\u66f4\u9ad8\u5c06\u4f1a\u66f4\u4e25\u683c\u5730\u5f3a\u5236\u914d\u4f53\u88ab\u653e\u7f6e\u5728\u811a\u624b\u67b6\u7684\u4f4d\u7f6e\u4e0a\uff0c\u5982\u679c\u5c06\u6743\u91cd\u8bbe\u7f6e\u5f97\u66f4\u4f4e\uff0c\u914d\u4f53\u5728\u811a\u624b\u67b6\u4e0a\u7684\u653e\u7f6e\u53ef\u80fd\u4f1a\u66f4\u52a0\u7075\u6d3b\uff0c\u5141\u8bb8\u4e0e\u811a\u624b\u67b6\u6307\u5b9a\u7684\u7cbe\u786e\u4f4d\u7f6e\u6709\u4e9b\u504f\u79bb\u3002<\/span><\/p>\nConstraints Force Constraints\uff1a\u6307\u5b9a\u7ea6\u675f\u6761\u4ef6\uff0c\u5f53\u5b83\u5728\u7269\u7406\u4e0a\u65e0\u6cd5\u6ee1\u8db3\u65f6\uff08\u4f8b\u5982\uff0c\u914d\u4f53\u4e2d\u6ca1\u6709\u9002\u5408\u5f62\u6210\u6240\u9700\u6c22\u952e\u7ea6\u675f\u7684\u9002\u5f53\u57fa\u56e2\uff09\uff0c\u914d\u4f53\u5c06\u4e0d\u4f1a\u88ab\u5bf9\u63a5\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u5bfc\u5165\u914d\u7f6e\u6587\u4ef6<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014645\" data-ratio=\"0.6449136276391555\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/26_Xl1STP5NJ0CE52ArgTJc9wvicUmUZg.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9VdHClc2x7Kv5kibgZB1WIpiaUhNXl1STP5NJ0CE52ArgTJc9wvicUmUZg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"521\" height=\"361.1600036621094\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u914d\u7f6e\u6587\u4ef6\u7684\u683c\u5f0f\u662f\u4e25\u683c\u7684\uff0c\u4e0d\u6b63\u786e\u7684\u8bed\u6cd5\u53ef\u80fd\u5bfc\u81f4GOLD\u8868\u73b0\u51fa\u610f\u5916\u7684\u884c\u4e3a\uff0c\u751a\u81f3\u5d29\u6e83\u3002\u7531\u4e8e\u53c2\u6570\u4f17\u591a\uff0c\u65e0\u6cd5\u4fdd\u8bc1\u7a0b\u5e8f\u5728\u9664\u9ed8\u8ba4\u53c2\u6570\u5316\u4ee5\u5916\u7684\u60c5\u51b5\u4e0b\u80fd\u591f\u53ef\u9760\u8fd0\u884c\u3002<\/span><\/p>\nData Files Gold Configuration File\uff1a\u4f7f\u7528\u6307\u5b9a\u7684\u914d\u7f6e\u6587\u4ef6\u6765\u8986\u76d6\u5bf9\u63a5\u53c2\u6570\uff0c\u4f46\u4fdd\u7559\u8f93\u5165\u914d\u4f53\u4e0d\u53d8\u3002\u8bf7\u5927\u5bb6\u5728\u9884\u5148\u51c6\u5907\u597d\u7684\u914d\u7f6e\u6587\u4ef6\u4e0a\u4f7f\u7528\u6b64\u9009\u9879\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u5f53\u4ecePipeline Pilot\u5ba2\u6237\u7aef\u6216Web\u7aef\u53e3\u8fd0\u884c\u65f6\uff0c\u8bf7\u5927\u5bb6\u786e\u4fddGOLD\u914d\u7f6e\u4e2d\u7684\u6570\u636e\u6587\u4ef6\u8def\u5f84\u5df2\u6b63\u786e\u6307\u5b9a\u5e76\u5bf9\u670d\u52a1\u5668\u53ef\u89c1\u3002<\/span><\/p>\nData Files GOLD Parameters\uff1a\u53c2\u6570\u6587\u4ef6\u5305\u542bGOLD\u4f7f\u7528\u7684\u53c2\u6570\uff0c\u4f8b\u5982\u6c22\u952e\u80fd\u91cf\u3001\u539f\u5b50\u534a\u5f84\u548c\u6781\u5316\u7387\u3001\u626d\u8f6c\u52bf\u80fd\u3001\u6c22\u952e\u65b9\u5411\u6027\u7b49\u3002\u5b83\u8fd8\u5305\u542b\u63a7\u5236GOLD\u7684\u6574\u4f53\u884c\u4e3a\u7684\u53c2\u6570\uff0c\u4f8b\u5982\u662f\u5426\u5728\u901a\u8fc7\u9057\u4f20\u7b97\u6cd5\u8fd0\u884c\u7684\u6700\u7ec8\u89e3\u8fdb\u884c\u4fdd\u5b58\u4e4b\u524d\uff0c\u8981\u901a\u8fc7\u5355\u7eaf\u5f62\u8fc7\u7a0b\u8fdb\u884c\u6700\u5c0f\u5316\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u5c06\u4f7f\u7528GOLD\u7684\u9ed8\u8ba4\u8bbe\u7f6e\u3002<\/span><\/p>\nData Files Fitness Function Parameters\uff1a\u4e3a\u6307\u5b9a\u7684\u9002\u5e94\u5ea6\u51fd\u6570\u5b9a\u5236\u7684\u53c2\u6570\u6587\u4ef6\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528GOLD\u7684\u9ed8\u8ba4\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\nData Files Torsion Angle Distribution\uff1a\u914d\u4f53\u626d\u66f2\u5206\u5e03\u6587\u4ef6\u7528\u4e8e\u9650\u5236\u9057\u4f20\u7b97\u6cd5\u91c7\u6837\u7684\u6784\u8c61\u7a7a\u95f4\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5c06\u4f7f\u7528\u9ed8\u8ba4\u7684GOLD\u626d\u66f2\u5206\u5e03\u6587\u4ef6\u3002<\/span><\/p>\nData Files Seed File\uff1a\u4e3aGOLD\u4e2d\u9057\u4f20\u7b97\u6cd5\u4f7f\u7528\u7684\u968f\u673a\u6570\u751f\u6210\u5668\u63d0\u4f9b\u79cd\u5b50\u3002\u8fd9\u63d0\u4f9b\u4e86\u5f15\u5165\u975e\u968f\u673a\u8d77\u59cb\u8bbe\u65bd\u7684\u673a\u5236\u3002\u901a\u5e38\uff0c\u4e3a\u4e86\u91cd\u73b0\u91cd\u590d\u8fd0\u884c\u7684\u76f8\u540c\u7ed3\u679c\uff0c\u65b0\u7684GOLD\u8ba1\u7b97\u5c06\u4ee5\u6b64\u79cd\u5b50\u4e3a\u57fa\u7840\u3002\u6211\u4eec\u53ef\u4ee5\u4f7f\u7528\u6b64\u673a\u5236\u6765\u624b\u52a8\u6307\u5b9a\u65b0\u7684GOLD\u8ba1\u7b97\u7684\u79cd\u5b50\u3002<\/span><\/p>\n\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4e0d\u592a\u7406\u89e3\uff0c\u4ec0\u4e48\u662f\u79cd\u5b50\u5462\uff1f<\/span><\/p>\n\u5728\u8ba1\u7b97\u673a\u79d1\u5b66\u4e2d\uff0c\u79cd\u5b50\uff08seed\uff09\u662f\u7528\u4e8e\u751f\u6210\u968f\u673a\u6570\u5e8f\u5217\u7684\u521d\u59cb\u503c\u6216\u8d77\u59cb\u70b9\u3002\u968f\u673a\u6570\u751f\u6210\u5668\u6839\u636e\u79cd\u5b50\u6765\u786e\u5b9a\u751f\u6210\u7684\u968f\u673a\u6570\u5e8f\u5217\uff0c\u76f8\u540c\u7684\u79cd\u5b50\u5c06\u4ea7\u751f\u76f8\u540c\u7684\u968f\u673a\u6570\u5e8f\u5217\u3002\u79cd\u5b50\u53ef\u4ee5\u88ab\u89c6\u4e3a\u968f\u673a\u6570\u751f\u6210\u5668\u7684\u72b6\u6001\u7684\u8868\u5f81\u3002\u901a\u8fc7\u6307\u5b9a\u79cd\u5b50\uff0c\u6211\u4eec\u53ef\u4ee5\u63a7\u5236\u968f\u673a\u6570\u751f\u6210\u7684\u53ef\u91cd\u590d\u6027\uff0c\u4f7f\u5f97\u5728\u76f8\u540c\u79cd\u5b50\u4e0b\u751f\u6210\u7684\u968f\u673a\u6570\u5e8f\u5217\u662f\u53ef\u9884\u6d4b\u4e14\u53ef\u91cd\u73b0\u7684\u3002<\/span><\/p>\n\u5728GOLD\u4e2d\uff0c\u79cd\u5b50\u7528\u4e8e\u63a7\u5236\u9057\u4f20\u7b97\u6cd5\u7684\u968f\u673a\u6570\u751f\u6210\u8fc7\u7a0b\uff0c\u4ee5\u786e\u4fdd\u5728\u91cd\u590d\u8fd0\u884c\u65f6\u53ef\u4ee5\u83b7\u5f97\u76f8\u540c\u7684\u7ed3\u679c\u3002 <\/span><o:page><\/o:page><\/p>\n\u5c0f\u5206\u5b50\u67d4\u6027<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014648\" data-ratio=\"0.7509578544061303\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/27_ZiaH8KF7EMbrLic2pjnhOjKTHt6Cug.png?resize=560%2C420\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS97fe9siaX48BibKdEGSsf0m8ibJTd2ZiaH8KF7EMbrLic2pjnhOjKTHt6Cug\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"522\" height=\"420 .5400085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nFlexibility Explore Ring Conformations\uff1a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u63a2\u7d22\u73af\u6784\u8c61\u7684\u65b9\u6cd5\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.\u521a\u6027\uff08Rigid\uff09\uff1a\u4e0d\u8fdb\u884c\u73af\u6784\u8c61\u641c\u7d22\u3002<\/span><\/p>\n2.\u7ffb\u8f6c\u73af\u89d2\uff08Flip Ring Corners\uff09\uff1a\u901a\u8fc7\u5141\u8bb8\u73af\u7684\u81ea\u7531\u89d2\u5728\u90bb\u8fd1\u539f\u5b50\u7684\u5e73\u9762\u4e0a\u65b9\u6216\u4e0b\u65b9\u7ffb\u8f6c\uff0c\u5bf9\u73af\u7cfb\u7edf\u8fdb\u884c\u6709\u9650\u7684\u6784\u8c61\u641c\u7d22\u3002<\/span><\/p>\n3.\u5339\u914d\u6a21\u677f\u6784\u8c61\uff08Match Template Conformations\uff09\uff1a\u8bc6\u522b\u914d\u4f53\u4e2d\u7684\u6bcf\u4e2a\u73af\uff0c\u5e76\u5c1d\u8bd5\u5c06\u5176\u4e0e\u5251\u6865\u7ed3\u6784\u6570\u636e\u5e93\uff08Cambridge Structural Database\uff0cCSD\uff09\u4e2d\u7684\u73af\u6a21\u677f\u8fdb\u884c\u5339\u914d\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u6a21\u677f\uff0c\u5c06\u6839\u636eCSD\u4e2d\u6570\u636e\u7684\u4e30\u5bcc\u6027\u548c\u9002\u7528\u6027\u6765\u51b3\u5b9a\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5c06\u63a2\u7d22\u7684\u53ef\u66ff\u4ee3\u6784\u8c61\u6570\u91cf\u3002 <\/span><o:page><\/o:page><\/p>\nFlexibility Flip Amide Bonds\uff1a\u5728\u914d\u4f53\u521d\u59cb\u5316\u8fc7\u7a0b\u4e2d\uff0c\u914d\u4f53\u7684\u9170\u80fa\u57fa\u56e2\uff08\u4f8b\u5982\u786b\u9170\u80fa\u3001\u8132\u548c\u786b\u8132\uff09\u5c06\u88ab\u8bbe\u7f6e\u4e3a\u53cd\u5f0f\u6784\u8c61\u3002\u5982\u679c\uff08O\uff09C-N(H)\u7684\u626d\u8f6c\u89d2\u5927\u4e8e\u5e73\u9762\u591620\u00b0\uff0c\u4e5f\u4f1a\u8fdb\u884c\u5e73\u5316\u5904\u7406\uff0c\u4f7f\u5176\u8fbe\u5230\u53cd\u5f0f\u6784\u8c61\u3002<\/span><\/p>\n\u4e3a\u4e86\u5728\u987a\u5f0f\u548c\u53cd\u5f0f\u6784\u8c61\u4e4b\u95f4\u8fdb\u884c\u7ffb\u8f6c\uff0c\u9996\u5148\u5c06CO-NRR’\u7684\u626d\u8f6c\u89d2\u8bbe\u7f6e\u4e3a\u5e73\u9762\u6784\u8c61\uff08\u4ee5\u521d\u59cb\u5316\u7684\u53cd\u5f0f\u6784\u8c61\u4e3a\u57fa\u51c6\uff09\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u5982\u679c\uff08O\uff09C-N(H)\u7684\u626d\u8f6c\u89d2\u5927\u4e8e5\u00b0\u4f46\u5c0f\u4e8e20\u00b0\uff0c\u5e76\u4e0d\u4f1a\u8fdb\u884c\u5e73\u5316\u5904\u7406\u3002<\/span><\/p>\nFlexibility Flip Planar R-NR1R2\uff1a\u5141\u8bb8\u914d\u4f53\u4e2d\u4e0esp2\u78b3\u539f\u5b50\u76f8\u8fde\u7684\u5e73\u9762\u4e09\u4ef7\u6c2e\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5728\u987a\u5f0f\u548c\u53cd\u5f0f\u6784\u8c61\u4e4b\u95f4\u7ffb\u8f6c\uff08\u5426\u5219\uff0c\u5b83\u4eec\u5c06\u88ab\u56fa\u5b9a\u5728\u8f93\u5165\u51e0\u4f55\u6784\u578b\u4e0a\uff09\u3002<\/span><\/p>\n\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.Fixed\uff1a\u5c06\u952e\u56fa\u5b9a\u5728\u5176\u8f93\u5165\u6784\u8c61\u4e0a\u3002<\/span><\/p>\n2.Flip non-ring only\uff1a\u4ec5\u7ffb\u8f6c\u975e\u73af\u90e8\u5206\u3002<\/span><\/p>\n3.Flip non-ring and ring-NHR1\uff1a\u5141\u8bb8\u975e\u73af\u90e8\u5206\u548c\u73af-NHR1\u7ffb\u8f6c\uff08\u5373\u8fdb\u884c180\u00b0\u65cb\u8f6c\uff09\u3002<\/span><\/p>\n4.Flip non-ring and ring-NR1R2\uff1a\u5141\u8bb8\u975e\u73af\u90e8\u5206\u548c\u73af-NR1R2\u7ffb\u8f6c\uff08\u5373\u8fdb\u884c180\u00b0\u65cb\u8f6c\uff09\u3002<\/span><\/p>\n5.Flip all\uff1a\u5141\u8bb8\u5168\u90e8\u7ffb\u8f6c\u3002<\/span><\/p>\nFlexibility Flipping Pyramidal Nitrogens\uff1a\u5141\u8bb8\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u975e\u5e73\u9762\u7684sp3\u6c2e\u539f\u5b50\u8fdb\u884c\u5012\u8f6c\uff08\u5426\u5219\uff0c\u5b83\u4eec\u5c06\u88ab\u56fa\u5b9a\u5728\u8f93\u5165\u51e0\u4f55\u6784\u578b\u4e0a\uff09\u3002\u5bf9\u4e8e\u975e\u5e73\u9762\u7684\u57fa\u56e2RR’R”N\u6216\u56db\u9762\u4f53\u73af\u7ed5\u7684RR’R”NH\uff0c”Flip pyramidal N”\u5f00\u5173\u4f7f\u6c2e\u5468\u56f4\u7684\u5c40\u90e8\u7acb\u4f53\u5316\u5b66\u53d1\u751f\u7ffb\u8f6c\uff08\u56f4\u7ed5\u6c2e\u8fdb\u884c\u4f1e\u72b6\u51e0\u4f55\u53d8\u5316\u7684\u80fd\u5792\u8f83\u4f4e\uff09\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u7ffb\u8f6c\u4ec5\u6539\u53d8RR’R”N\u548cRR’R”NH\u6c2e\u539f\u5b50\u5468\u56f4\u7684\u7acb\u4f53\u5316\u5b66\uff0c\u4e0d\u4f1a\u5f71\u54cd\u5176\u4ed6\u624b\u6027\u4e2d\u5fc3\u3002<\/span><\/p>\nFlexibility Intramolecular Hydrogen Bonds\uff1a\u5141\u8bb8\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5f62\u6210\u914d\u4f53\u5185\u90e8\u7684\u6c22\u952e\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u614e\u91cd\u4f7f\u7528\u6b64\u9009\u9879\uff0c\u56e0\u4e3a\u5b83\u53ef\u80fd\u4f1a\u5bfc\u81f4\u7c7b\u4f3c\u7532\u6c28\u8776\u5464\u7684\u914d\u4f53\u5377\u66f2\u8d77\u6765\u3002 <\/span><o:page><\/o:page><\/p>\nFlexibility Protonated Carboxylic Acids\uff1a\u63a7\u5236\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u8d28\u5b50\u5316\u7fa7\u9178\u7684\u884c\u4e3a\u3002<\/span><\/p>\n\u6709\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.Fixed\uff1a\u4fdd\u6301\u521a\u6027\uff0c\u4e0d\u53d1\u751f\u53d8\u5316\u3002<\/span><\/p>\n2.Flip\uff1a\u5141\u8bb8\u7ffb\u8f6c\uff08\u5373\u65cb\u8f6c180\u00b0\uff09\u3002<\/span><\/p>\n3.Rotate Freely\uff1a\u5141\u8bb8\u81ea\u7531\u65cb\u8f6c\u3002<\/span><\/p>\nFix Rotatable Bonds\uff1a\u56fa\u5b9a\u7279\u5b9a\u952e\u6216\u914d\u4f53\u7684\u90e8\u5206\u51e0\u4f55\u6784\u578b\uff0c\u4f8b\u5982\u4e3a\u4e86\u7814\u7a76\u9884\u5b9a\u914d\u4f53\u51e0\u4f55\u7ed3\u6784\u7684\u53ef\u80fd\u7ed3\u5408\u3002\u4ee5\u4e0b\u9009\u9879\u53ef\u4f9b\u9009\u62e9\uff1a<\/span><\/p>\n1.None\uff1a\u5141\u8bb8\u5b8c\u5168\u7075\u6d3b\u6027\u3002<\/span><\/p>\n2.All\uff1a\u56fa\u5b9a\u6240\u6709\u53ef\u8f6c\u52a8\u952e\uff0c\u5373\u4fdd\u6301\u8f93\u5165\u6784\u578b\u3002<\/span><\/p>\n3.All But Terminal\uff1a\u56fa\u5b9a\u6240\u6709\u975e\u7aef\u90e8\u53ef\u8f6c\u52a8\u952e\uff08\u5373\u4e0d\u5305\u62ec-CH3\uff0c-OH\u7b49\uff09\uff0c\u5728\u5176\u8f93\u5165\u6784\u578b\u4e0a\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a<\/span><\/p>\n\u5f53\u5c06\u6240\u6709\u53ef\u8f6c\u52a8\u952e\u56fa\u5b9a\u5728\u5176\u8f93\u5165\u6784\u578b\u4e0a\uff08\u5373\u8fdb\u884c\u521a\u6027\u914d\u4f53\u5bf9\u63a5\uff09\u65f6\uff0cGOLD\u5c06\u901a\u8fc7\u6620\u5c04\u7ed9\u4f53\u53d7\u4f53\u952e\uff08\u4ee5\u53ca\u758f\u6c34-\u758f\u6c34\uff09\u5339\u914d\u70b9\u6765\u627e\u5230\u914d\u4f53\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u6700\u4f73\u65b9\u5411\u3002\u4f46\u662f\uff0cGOLD\u4e0d\u4f1a\u5bf9\u6700\u7ec8\u89e3\u8fdb\u884c\u5c40\u90e8\u4f18\u5316\uff08\u5355\u7eaf\u5f62\u6cd5\uff09\u3002\u8fd9\u53ef\u80fd\u4f1a\u5bfc\u81f4\u5bf9\u63a5\u7ed3\u679c\u63a5\u8fd1\u6700\u4f18\u6784\u578b\u800c\u53d7\u5230\u60e9\u7f5a\u3002\u5728\u5bf9\u63a5\u4e4b\u524d\u8fdb\u884c\u51e0\u6b21\u5206\u5b50\u529b\u5b66\u6700\u5c0f\u5316\u5faa\u73af\uff0c\u53ef\u4ee5\u5e2e\u52a9\u5c06\u914d\u4f53\u9760\u8fd1\u5176\u5c40\u90e8\u52bf\u80fd\u6700\u5c0f\u503c\u3002 <\/span><o:page><\/o:page><\/p>\n\u4fdd\u5b58\u6784\u8c61<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014650\" data-ratio=\"0.6807692307692308\" src=\"\u56fe\u7247\/\u751f\u4fe1\u679c_2023-12-31_\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part6\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\u76f4\u901a\u5927\u795e\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u7684GOLD\u5bf9\u63a5\u6559\u7a0b\/28_gzckcH0CDnD70VODDNVKlNorL8nylA.png\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS91NYny5hfevD42Fia6CDTuicrkggzckcH0CDnD70VODDNVKlNorL8nylA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"520\" height=\"381.239990234375\" width=\"560.010009765625\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nPose Saving Maximum Poses Retained\uff1a\u4fdd\u5b58\u7684\u6700\u5927\u6784\u8c61\u6570\uff0c\u7559\u7a7a\u6216\u5c0f\u4e8e1\u8868\u793a\u4fdd\u5b58\u6240\u6709\u89e3\u51b3\u65b9\u6848\uff0c\u5426\u5219\u5c06\u4fdd\u7559\u6bcf\u4e2a\u5bf9\u63a5\u914d\u4f53\u7684\u6307\u5b9a\u6570\u91cf\u7684\u6784\u8c61\u3002<\/span><\/p>\nPose Saving Rotated Hydrogens\uff1a\u4fdd\u5b58\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u751f\u6210\u7684\u6781\u6027\u86cb\u767d\u8d28\u6c22\u539f\u5b50\u7684\u4f18\u5316\u4f4d\u7f6e\uff08\u8fd9\u4e9b\u4f4d\u7f6e\u901a\u5e38\u5bf9\u4e8e\u6bcf\u4e2a\u5bf9\u63a5\u914d\u4f53\u59ff\u52bf\u90fd\u662f\u4e0d\u540c\u7684\uff09\u3002\u6b64\u9009\u9879\u63a7\u5236\u662f\u5426\u5c06\u65cb\u8f6c\u7684\u86cb\u767d\u8d28\u6c22\u539f\u5b50\u7684\u4f4d\u7f6e\u4fdd\u5b58\u5230\u5bf9\u63a5\u89e3\u51b3\u65b9\u6848\u6587\u4ef6\u4e2d\uff1a<\/span><\/p>\nGold.Protein.RotatedTorsions\uff1a\u65cb\u8f6c\u539f\u5b50\u626d\u8f6c\u3002<\/span><\/p>\nGold.Protein.ActiveResidue\uff1a\u6d3b\u6027\u6b8b\u57fa\u3002<\/span><\/p>\n Gold.Protein.RotatedAtoms\uff1a\u65cb\u8f6c\u539f\u5b50\u3002<\/span><\/p>\nPose Saving Fitness Threshold\uff1a\u6839\u636e\u6307\u5b9a\u7684\u6570\u503c\u7b5b\u9009\u6240\u6709\u9002\u5e94\u5ea6\u5f97\u5206\u4f4e\u4e8e\u8be5\u503c\u7684\u89e3\u51b3\u65b9\u6848\u3002\u7b5b\u9009\u901a\u8fc7\u53ea\u4fdd\u7559\u6700\u4f73\u89e3\u51b3\u65b9\u6848\u6765\u51cf\u5c11\u59ff\u52bf\u7684\u6570\u91cf\u3002\u5982\u679c\u7559\u7a7a\uff0c\u5219\u4e0d\u542f\u7528\u7b5b\u9009\u3002 <\/span><o:page><\/o:page><\/p>\nPose Saving Per Atom Score\uff1a\u5c06\u5404\u4e2a\u914d\u4f53\u548c\u86cb\u767d\u8d28\u539f\u5b50\u7684\u8bc4\u5206\u8d21\u732e\u5c5e\u6027\u6dfb\u52a0\u5230\u5bf9\u63a5\u89e3\u51b3\u65b9\u6848\u4e2d\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u539f\u5b50\uff0c\u5c06\u6dfb\u52a0\u5176\u5bf9\u603b\u9002\u5e94\u5ea6\u5f97\u5206\u7684\u8d21\u732e\uff0c\u4ee5\u53ca\u7ec4\u6210\u7684\u8bc4\u5206\u672f\u8bed\u3002<\/span><\/p>\nPose Saving Internal Energy Offset\uff1a\u6839\u636e\u8fd0\u884c\u8fc7\u7a0b\u4e2d\u9047\u5230\u7684\u8fd9\u4e9b\u9879\u7684\u6700\u4f73\u80fd\u91cf\uff0c\u4fee\u6b63\u5185\u90e8\u80fd\u91cf\u9879\uff08\u5185\u90e8\u626d\u8f6c\u3001\u5185\u90e8\u8303\u5fb7\u534e\u548c\u5185\u90e8\u6c22\u952e\uff09\u3002\u901a\u8fc7\u5e94\u7528\u6b64\u4fee\u6b63\uff0c\u5185\u90e8\u80fd\u91cf\u5c06\u76f8\u5bf9\u4e8e\u63a5\u8fd1\u6700\u4f18\u975e\u7ed3\u5408\u6784\u8c61\u7684\u80fd\u91cf\u8fdb\u884c\u8ba1\u7b97\uff0c\u4ece\u800c\u8003\u8651\u5230\u4efb\u4f55\u4e0d\u53ef\u6d88\u9664\u7684\u5185\u90e8\u80fd\u91cf\u3002<\/span><\/p>\n\u5bf9\u63a5\u6a21\u677f<\/span><\/strong><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014649\" data-ratio=\"0.583011583011583\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/29_V1MsntoWeRxpNNGdm83icLUMXwq0FQ.png?resize=560%2C326\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzyxsRRMona3Oo4nNqq9icS9WfoDlDJicqTxddSo3qgwic6klRyV1MsntoWeRxpNNGdm83icLUMXwq0FQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"518\" height=\"326 .489990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nUse Docking Templates\uff1a\u4f7f\u7528\u5728”\u5bf9\u63a5\u6a21\u677f”\u4e2d\u6307\u5b9a\u7684GOLD\u6a21\u677f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u6a21\u677f\u6587\u4ef6\u4e2d\u8bbe\u7f6e\u7684\u53c2\u6570\u5c06\u8986\u76d6\u7b49\u6548\u7684\u534f\u8bae\u53c2\u6570\u3002<\/span><\/p>\nDocking Template\uff1a\u5bf9\u63a5\u6a21\u677f\u4e3a\u591a\u79cd\u4e0d\u540c\u7684\u5bf9\u63a5\u534f\u8bae\u5206\u914d\u4e86\u4f18\u5316\u7684\u8bbe\u7f6e\u3002<\/span><\/p>\n\u4ee5\u4e0b\u662fGOLD\u5b89\u88c5\u4e2d\u63d0\u4f9b\u7684\u9ed8\u8ba4\u6a21\u677f\uff1a<\/span><\/p>\nchemscore_kinase\uff1a\u9488\u5bf9\u6fc0\u9176\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\nchemscore_p450_csd\uff1a\u9488\u5bf9\u7ec6\u80de\u8272\u7d20P450\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\ngold_folate_enzymes_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u53f6\u9178\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002 <\/span><o:page><\/o:page><\/p>\ngold_kinase_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u6fc0\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_metallo_protease_gen_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u91d1\u5c5e\u86cb\u767d\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_nuclear_hormone_rec_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u6838\u6fc0\u7d20\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_phosphodiesterase_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u78f7\u9178\u4e8c\u916f\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002<\/span><\/p>\ngold_serine_protease_VS\uff1a\u7528\u4e8e\u8bc6\u522b\u4e1d\u6c28\u9178\u86cb\u767d\u9176\u6d3b\u6027\u5206\u5b50\u7684\u865a\u62df\u7b5b\u9009\u6a21\u677f\u3002\u5176\u4e2d\uff0c\u5bf9\u63a5\u8bc4\u5206\u51fd\u6570\u4f7f\u7528Goldscore\uff0c\u91cd\u8bc4\u5206\u51fd\u6570\u4f7f\u7528ASP\u3002<\/span><\/p>\ngoldscore_p450_csd\uff1a\u9488\u5bf9\u7ec6\u80de\u8272\u7d20P450\u5bf9\u63a5\u8fdb\u884c\u4f18\u5316\u7684\u6a21\u677f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u53c2\u6570\u5217\u8868\u5217\u51fa\u4e86\u5728GOLD\/templates\u76ee\u5f55\u4e2d\u53ef\u7528\u7684\u6240\u6709\u6a21\u677f\u6587\u4ef6\u3002\u5927\u5bb6\u53ef\u4ee5\u8f7b\u677e\u5730\u6dfb\u52a0\u6216\u4fee\u6539GOLD\/templates\u76ee\u5f55\u4e2d\u7684\u6587\u4ef6\u3002\u4efb\u4f55\u5728\u6a21\u677f\u6587\u4ef6\u4e2d\u6307\u5b9a\u7684\u53c2\u6570\u90fd\u4f1a\u8986\u76d6\u534f\u8bae\u63a5\u53e3\u4e2d\u8bbe\u7f6e\u7684\u53c2\u6570\u3002\u5982\u679c\u627e\u4e0d\u5230GOLD\/templates\u76ee\u5f55\uff0c\u5c06\u629b\u51fa\u9519\u8bef\u3002<\/span><\/p>\n\u5e76\u884c\u6267\u884c\uff1a<\/span><\/strong><\/span><\/p>\nParallel Processing Batch Size\uff1a\u5728Pipeline Pilot\u670d\u52a1\u5668\u4e0a\u5e76\u884c\u6267\u884c\u6b64\u534f\u8bae\u3002\u6211\u4eec\u53ef\u4ee5\u8bbe\u7f6e\u6bcf\u4e2a\u5904\u7406\u6279\u6b21\u4e2d\u53d1\u9001\u7684\u6570\u636e\u8bb0\u5f55\u6570\u91cf\u3001\u670d\u52a1\u5668\u540d\u79f0\u3001\u6bcf\u4e2a\u670d\u52a1\u5668\u4e0a\u6267\u884c\u7684\u534f\u8bae\u8fdb\u7a0b\u6570\u91cf\uff0c\u4ee5\u53ca\u662f\u5426\u4fdd\u7559\u5df2\u5904\u7406\u7684\u6570\u636e\u8bb0\u5f55\u7684\u987a\u5e8f\u3002<\/span><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u534f\u8bae\u7684\u5e76\u884c\u90e8\u5206\u4e0d\u662f\u5168\u90e8\u8fd0\u884c\uff0c\u8fd9\u53ef\u80fd\u4f1a\u5f71\u54cd\u6269\u5c55\u6027\u3002\u4e00\u822c\u6765\u8bf4\uff0c\u5f53\u5e76\u884c\u5316\u7684\u597d\u5904\u8d85\u8fc7\u6307\u5b9a\u6279\u6b21\u5927\u5c0f\u7684\u6570\u636e\u4f20\u8f93\u5f00\u9500\u65f6\uff0c\u6027\u80fd\u4f1a\u63d0\u9ad8\u3002\u9ed8\u8ba4\u60c5\u51b5\u4e0b\uff0cPipeline Pilot\u670d\u52a1\u5668\u914d\u7f6e\u5141\u8bb8\u6bcf\u4e2a\u534f\u8bae\u6700\u591a\u56db\u4e2a\u8fdb\u7a0b\u3002\u5927\u5bb6\u53ef\u4ee5\u5728Pipeline Pilot\u670d\u52a1\u5668\u7ba1\u7406\u95e8\u6237\u4e0a\u8fdb\u884c\u8c03\u6574\u3002<\/span><\/p>\nParallel Processing Server\uff1a\u63d0\u4f9b\u9017\u53f7\u5206\u9694\u7684\u670d\u52a1\u5668\u5217\u8868\uff08\u670d\u52a1\u5668\u540d\u79f0\uff1a\u7aef\u53e3\u53f7\uff09\uff0c\u7528\u4e8e\u5e76\u884c\u5904\u7406\u3002<\/span><\/p>\n\u5728\u591aCPU\/\u591a\u6838\u7cfb\u7edf\u4e0a\uff08\u5176\u4e2d\u5b50\u534f\u8bae\u4f5c\u4e1a\u5728\u540c\u4e00\u53f0\u673a\u5668\u4e0a\u542f\u52a8\uff09\u548cPipeline Pilot Linux\u96c6\u7fa4\u4e0a\uff08\u5176\u4e2d”localhost”\u8868\u793a\u5728\u540c\u4e00\u96c6\u7fa4\u4e0a\u542f\u52a8\u5b50\u534f\u8bae\u4f5c\u4e1a\uff09\uff0c\u5982\u679c\u8981\u5305\u542b\u672c\u5730\u670d\u52a1\u5668\uff0c\u5927\u5bb6\u53ef\u4ee5\u6dfb\u52a0”localhost”\u3002<\/span><\/p>\nParallel Processing Server Processes\uff1a\u5bf9\u6bcf\u4e2a\u670d\u52a1\u5668\u540c\u65f6\u6267\u884c\u7684\u6700\u5927\u6279\u6b21\u6570\u8fdb\u884c\u9017\u53f7\u5206\u9694\u7684\u5217\u8868\u8bbe\u7f6e\u3002 <\/span><o:page><\/o:page><\/p>\n\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u6bcf\u4e2a\u503c\u5fc5\u987b\u4e0e\u670d\u52a1\u5668\u5217\u8868\u4e2d\u7684\u4e00\u9879\u5bf9\u5e94\uff0c\u6b64\u53c2\u6570\u4e2d\u7684\u6761\u76ee\u6570\u91cf\u5fc5\u987b\u7b49\u4e8e\u670d\u52a1\u5668\u7684\u6570\u91cf\u3002<\/span><\/p>\nParallel Processing Preserve 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href=\"http:\/\/mp.weixin.qq.com\/s?__biz=Mzg3OTg3MjQyNg==&mid=2247493633&idx=1&sn=2263dfe7572c0bcf6816c2c1a37d79de&chksm=cf7f78c4f808f1d2209321d6ace39fde5fa60c0691b56f88eac21916f5a2872ce8ee345f1d5f&scene=21#wechat_redirect\" textvalue=\"\u8f6f\u4ef6\u5305\u5b89\u88c5\u3001\u6253\u602a\u5feb\u53c8\u597d\uff0c1024G\u5b58\u50a8\u7684\u751f\u4fe1\u670d\u52a1\u5668\uff1b\u8fd8\u6709\u6bd4\u8fd9\u66f4\u7701\u94b1\u7684\u561b\uff01\uff01\uff01\" linktype=\"text\" imgurl=\"\" imgdata=\"null\" data-itemshowtype=\"0\" tab=\"innerlink\" data-linktype=\"2\" hasload=\"1\" style=\"color: var(--weui-LINK);outline: 0px;cursor: pointer;letter-spacing: 0.578px;font-size: 16px;\" rel=\"noopener\">5.\u8f6f\u4ef6\u5305\u5b89\u88c5\u3001\u6253\u602a\u5feb\u53c8\u597d\uff0c1024G\u5b58\u50a8\u7684\u751f\u4fe1\u670d\u52a1\u5668\uff1b\u8fd8\u6709\u6bd4\u8fd9\u66f4\u7701\u94b1\u7684\u561b\uff01\uff01\uff01<\/span><\/a><\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<mp-style-type 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