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js_wx_tap_highlight weui-wa-hotarea\" id=\"js_name\">\u751f\u4fe1\u679c <\/a><\/span>2023-12-27 19:00:31<\/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\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014587\" data-ratio=\"0.23333333333333334\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/1_rE2v0O5WiaUDJjgv5bxK2G1ePHyH2g-68.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'\" data-w=\"1080\" data-recalc-dims=\"1\" \/><\/p>\n\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part4\uff1a\u770b\u8fd9\u4e00\u7bc7\u5c31\u591f\u4e86\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u5206\u5b50\u5bf9\u63a5\u6559\u7a0b\uff01\uff08\u4e2d\uff09<\/span><\/p>\n\u5728\u4e0a\u4e00\u7bc7\u5206\u4eab\u4e2d\uff0c\u5c0f\u679c\u7ed9\u5927\u5bb6\u8be6\u7ec6\u5730\u5206\u4eab\u4e86\u5206\u5b50\u5bf9\u63a5\u7684\u76f8\u5173\u77e5\u8bc6\u4ee5\u53ca\u7b80\u5355\u7684\u5206\u5b50\u5bf9\u63a5\u7684\u6559\u7a0b\uff0c\u90a3\u4e48\u8fd9\u4e00\u6b21\u5c0f\u679c\u5c31\u6765\u7ed9\u5927\u5bb6\u66f4\u52a0\u8be6\u7ec6\u5730\u4ecb\u7ecd\u4e00\u4e0bdock ligands\u6a21\u5757\u4e2d\u5404\u4e2a\u529f\u80fd\u7684\u4f5c\u7528\u5566\u3002\u5e9f\u8bdd\u4e0d\u591a\u8bf4\uff0c\u6211\u4eec\u76f4\u63a5\u5f00\u59cb\u5427\uff01<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014565\" data-ratio=\"1.0664556962025316\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/2_trH9iaibZicdiaOYeesYibywUUZpnw.png?resize=421%2C449\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViarvza1adS6018jvED4iaP1o8YVAKyg0trH9iaibZicdiaOYeesYibywUUZpnw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"316\" height=\"449 .34002685546875\" width=\"421 .3399658203125\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n“LibDock”\u3001”GOLD”\u548c”CDOCKER”<\/span><\/p>\n\u9996\u5148\uff0c\u524d\u4e09\u4e2a\u529f\u80fd”LibDock”\u3001”GOLD”\u548c”CDOCKER”\u662f\u4e09\u79cd\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u5b83\u4eec\u7684\u7b80\u8981\u4ecb\u7ecd\u5982\u4e0b\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n1.”LibDock”\u662f\u4e00\u79cd\u5e38\u7528\u7684\u57fa\u4e8e\u6676\u683c\u5339\u914d\u548c\u7279\u5f81\u8bc4\u5206\u7684\u5bf9\u63a5\u65b9\u6cd5\uff0c\u5b83\u4f7f\u7528\u5c0f\u5206\u5b50\u5e93\u8fdb\u884c\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u901a\u8fc7\u5224\u65ad\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u4eb2\u548c\u529b\u6765\u9884\u6d4b\u7ed3\u5408\u80fd\u529b\u548c\u4eb2\u5408\u6027\u3002<\/span><\/p>\n2.”GOLD”\uff08Genetic Optimization for Ligand Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\u7684\u5bf9\u63a5\u7a0b\u5e8f\uff0c\u5b83\u901a\u8fc7\u5728\u5206\u5b50\u5185\u641c\u7d22\u5408\u9002\u7684\u4f4d\u59ff\u548c\u6784\u8c61\u6765\u5bfb\u627e\u6700\u4f73\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u65b9\u5f0f\u3002”GOLD”\u4f7f\u7528\u5206\u5b50\u529b\u5b66\u529b\u573a\u548c\u8bc4\u5206\u51fd\u6570\u8fdb\u884c\u8bc4\u4f30\uff0c\u5e76\u5229\u7528\u9057\u4f20\u7b97\u6cd5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\n3.”CDOCKER”\uff08Chemical Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u836f\u7269\u8bbe\u8ba1\u7684\u81ea\u52a8\u5316\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u5b83\u4f7f\u7528\u5206\u5b50\u5bf9\u63a5\u7b97\u6cd5\u6765\u9884\u6d4b\u5c0f\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002”CDOCKER”\u4f7f\u7528\u7684\u662f\u4e00\u79cd\u57fa\u4e8e\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\u7684\u8bc4\u4f30\u6307\u6807\uff0c\u4ee5\u786e\u5b9a\u6700\u4f73\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u6a21\u5f0f\u3002<\/span><\/p>\n\u8fd9\u91cc\u5c0f\u679c\u518d\u5bf9\u4e09\u79cd\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u7684\u9002\u7528\u60c5\u51b5\u3001\u7279\u70b9\u548c\u4f18\u52a3\u8fdb\u884c\u7b80\u8981\u8bf4\u660e\uff1a<\/span><\/p>\nLibDock:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u4ece\u5927\u578b\u5c0f\u5206\u5b50\u5e93\u4e2d\u5feb\u901f\u7b5b\u9009\u51fa\u53ef\u80fd\u7684\u7ed3\u5408\u914d\u4f53\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u6676\u683c\u5339\u914d\u548c\u7279\u5f81\u8bc4\u5206\uff0c\u901f\u5ea6\u8f83\u5feb\uff0c\u9002\u7528\u4e8e\u5927\u89c4\u6a21\u7b5b\u9009\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u8ba1\u7b97\u901f\u5ea6\u5feb\uff0c\u9002\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\uff1b\u6613\u4e8e\u4f7f\u7528\u548c\u5b9e\u65bd\u3002<\/span><\/p>\n\u2013\u7f3a\u70b9\uff1a\u8f83\u7b80\u5316\u7684\u8bc4\u5206\u51fd\u6570\uff0c\u53ef\u80fd\u65e0\u6cd5\u6355\u6349\u5230\u590d\u6742\u7684\u76f8\u4e92\u4f5c\u7528\uff1b\u7ed3\u679c\u53ef\u80fd\u6709\u4e00\u5b9a\u8bef\u5dee\u3002<\/span><\/p>\nGOLD:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u9884\u6d4b\u7cbe\u786e\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u59ff\uff0c\u5e76\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\uff0c\u80fd\u591f\u641c\u7d22\u591a\u79cd\u914d\u4f53\u4f4d\u59ff\u548c\u6784\u8c61\uff0c\u5e76\u901a\u8fc7\u8bc4\u5206\u51fd\u6570\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u80fd\u591f\u627e\u5230\u66f4\u51c6\u786e\u7684\u914d\u4f53\u7ed3\u5408\u4f4d\u59ff\u548c\u6784\u8c61\uff1b\u9002\u7528\u4e8e\u7ed3\u5408\u6a21\u5f0f\u8f83\u590d\u6742\u7684\u7cfb\u7edf\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u2013\u7f3a\u70b9\uff1a\u8ba1\u7b97\u8017\u65f6\u8f83\u957f\uff1b\u9700\u8981\u66f4\u591a\u7684\u53c2\u6570\u548c\u8bbe\u7f6e\uff0c\u8f83\u590d\u6742\u3002<\/span><\/p>\nCDOCKER:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u4f18\u5316\u8fc7\u7a0b\u4e2d\u7684\u81ea\u52a8\u5316\u5bf9\u63a5\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\u8bc4\u4f30\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\uff0c\u652f\u6301\u5206\u5b50\u529b\u5b66\u6a21\u62df\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u9002\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u8fc7\u7a0b\uff0c\u80fd\u591f\u8003\u8651\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\uff1b\u80fd\u591f\u8fdb\u884c\u5206\u5b50\u529b\u5b66\u6a21\u62df\u3002<\/span><\/p>\n\u2013\u7f3a\u70b9\uff1a\u9700\u8981\u8f83\u957f\u7684\u8ba1\u7b97\u65f6\u95f4\uff1b\u7ed3\u679c\u53ef\u80fd\u53d7\u5230\u529b\u573a\u53c2\u6570\u7684\u5f71\u54cd\u3002<\/span><\/p>\n\u8bf4\u5230\u8fd9\u91cc\uff0c\u6709\u7684\u5c0f\u4f19\u4f34\u53ef\u80fd\u4f1a\u4ea7\u751f\u7591\u95ee\uff0c\u65e2\u7136\u5b83\u4eec\u90fd\u662f\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u90a3\u4e48\u4e3a\u4ec0\u4e48libdock\u548cgold\u5c5e\u4e8ehigh-throughput screening\u5206\u680f\uff0c\u800cCDOCKER\u5c5e\u4e8edocking optimization\u5206\u680f\u5462\uff1f\u8981\u8bf4\u6e05\u695a\u8fd9\u4e2a\uff0c\u5c0f\u679c\u5c31\u9700\u8981\u5e26\u7740\u5927\u5bb6\u67e5\u9605\u5b98\u65b9\u6587\u6863\uff0c\u4ece\u8fd9\u4e24\u4e2a\u5206\u680f\u8bf4\u8d77\uff1a<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014567\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/3_TIia8ibOaCGq0lDBObkHVx6iaicdLQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia6fmK6HcYgXcJnTce3tqFMlzUV32vTIia8ibOaCGq0lDBObkHVx6iaicdLQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .6499938964844\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nHigh-throughput screening\u4e0eDocking optimization<\/span><\/p>\nHigh-throughput screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\u662f\u4e00\u79cd\u836f\u7269\u53d1\u73b0\u548c\u5316\u5408\u7269\u7b5b\u9009\u7684\u6280\u672f\u548c\u65b9\u6cd5\u3002\u5b83\u901a\u8fc7\u81ea\u52a8\u5316\u548c\u5e76\u884c\u5316\u5904\u7406\u5927\u89c4\u6a21\u5316\u5408\u7269\u5e93\uff0c\u5feb\u901f\u6d4b\u8bd5\u548c\u8bc4\u4f30\u6f5c\u5728\u7684\u836f\u7269\u5206\u5b50\u6216\u5316\u5408\u7269\u96c6\u5408\u4e0e\u7279\u5b9a\u751f\u7269\u76ee\u6807\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span><\/span><\/p>\n<\/span> <img decoding=\"async\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014595\" data-ratio=\"0.38981481481481484\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/4_IWicymEetCc6Enf2BkUE4Yz1Ya5e5w-7.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>\u4f20\u7edf<\/span>\u4e0a\uff0c\u5728\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u9700\u8981\u624b\u5de5\u9010\u4e2a\u6d4b\u8bd5\u6bcf\u4e2a\u5316\u5408\u7269\u4e0e\u7279\u5b9a\u751f\u7269\u9776\u70b9\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span>\u8fd9\u79cd\u65b9\u6cd5\u975e\u5e38\u8017\u65f6\u4e14\u8d39\u529b\uff0c\u5e76\u4e14\u9650\u5236\u4e86\u836f\u7269\u7b5b\u9009\u7684\u89c4\u6a21\u548c\u6548\u7387\u3002<\/span><\/p>\n\u800c\u9ad8\u901a\u91cf\u7b5b\u9009\u5219\u901a\u8fc7\u4f7f\u7528\u81ea\u52a8\u5316\u8bbe\u5907\u548c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\uff0c\u80fd\u591f\u4ee5\u975e\u5e38\u9ad8\u7684\u901f\u5ea6\u548c\u6548\u7387\u5bf9\u6570\u5343\u5230\u6570\u767e\u4e07\u4e2a\u5316\u5408\u7269\u8fdb\u884c\u7b5b\u9009\u3002\u8be5\u6280\u672f\u53ef\u4ee5\u5728\u77ed\u65f6\u95f4\u5185\u8bc4\u4f30\u5927\u91cf\u5316\u5408\u7269\u7684\u6d3b\u6027\u3001\u9009\u62e9\u6027\u548c\u6bd2\u7406\u5b66\u7279\u6027\uff0c\u4ece\u800c\u66f4\u5feb\u5730\u53d1\u73b0\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n\u9ad8\u901a\u91cf\u7b5b\u9009\u901a\u5e38\u6d89\u53ca\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span><\/p>\n1.\u5316\u5408\u7269\u5e93\u51c6\u5907\uff1a\u6784\u5efa\u6216\u9009\u62e9\u5305\u542b\u5927\u91cf\u5316\u5408\u7269\u7684\u5e93\uff0c\u8fd9\u4e9b\u5316\u5408\u7269\u53ef\u80fd\u5177\u6709\u836f\u7269\u6d3b\u6027\u3002<\/span><\/p>\n2.\u5b9e\u9a8c\u64cd\u4f5c\uff1a\u5c06\u5316\u5408\u7269\u5e93\u4e2d\u7684\u5316\u5408\u7269\u9010\u4e2a\u6216\u4ee5\u5e73\u884c\u65b9\u5f0f\u6dfb\u52a0\u5230\u751f\u7269\u8bd5\u5242\u4e2d\uff0c\u5982\u9176\u3001\u53d7\u4f53\u3001\u7ec6\u80de\u7b49\u3002<\/span><\/p>\n3.\u9ad8\u901a\u91cf\u68c0\u6d4b\uff1a\u4f7f\u7528\u81ea\u52a8\u5316\u4eea\u5668\u5bf9\u6bcf\u4e2a\u5316\u5408\u7269\u8fdb\u884c\u5feb\u901f\u6d4b\u8bd5\u548c\u8bc4\u4f30\uff0c\u4ee5\u786e\u5b9a\u5176\u4e0e\u76ee\u6807\u7684\u76f8\u4e92\u4f5c\u7528\u6216\u6d3b\u6027\u3002<\/span><\/p>\n4.\u6570\u636e\u5206\u6790\uff1a\u4f7f\u7528\u8ba1\u7b97\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5bf9\u7b5b\u9009\u7ed3\u679c\u8fdb\u884c\u5904\u7406\u548c\u5206\u6790\uff0c\u8bc6\u522b\u51fa\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n\u9ad8\u901a\u91cf\u7b5b\u9009\u6280\u672f\u5728\u836f\u7269\u53d1\u73b0\u9886\u57df\u4e2d\u8d77\u5230\u4e86\u5173\u952e\u4f5c\u7528\u3002\u5b83\u80fd\u591f\u52a0\u901f\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\uff0c\u63d0\u9ad8\u7b5b\u9009\u6548\u7387\uff0c\u5e76\u4f7f\u7814\u7a76\u4eba\u5458\u80fd\u591f\u66f4\u5feb\u5730\u53d1\u73b0\u65b0\u7684\u6f5c\u5728\u6cbb\u7597\u836f\u7269\u3002\u540c\u65f6\uff0c\u9ad8\u901a\u91cf\u7b5b\u9009\u4e5f\u4e3a\u5927\u89c4\u6a21\u7684\u5316\u5408\u7269\u5e93\u63d0\u4f9b\u4e86\u5168\u9762\u7684\u8bc4\u4f30\uff0c\u6709\u52a9\u4e8e\u6316\u6398\u66f4\u591a\u7684\u836f\u7269\u5019\u9009\u5316\u5408\u7269\u3002<\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u800cDocking optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u5bf9\u63a5\u6a21\u62df\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u65e8\u5728\u9884\u6d4b\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u3002\u901a\u8fc7\u5bf9\u63a5\u4f18\u5316\uff0c\u53ef\u4ee5\u7814\u7a76\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u66f4\u597d\u5730\u7406\u89e3\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u673a\u5236\u548c\u5f71\u54cd\u56e0\u7d20\u3002<\/span><\/p>\n\u5bf9\u63a5\u4f18\u5316\u901a\u5e38\u5305\u62ec\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span><\/p>\n1.\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u7684\u51c6\u5907\uff1a\u9996\u5148\uff0c\u9700\u8981\u51c6\u5907\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u3002\u86cb\u767d\u8d28\u7ed3\u6784\u53ef\u4ee5\u901a\u8fc7X\u5c04\u7ebf\u6676\u4f53\u5b66\u3001\u6838\u78c1\u5171\u632f\u7b49\u5b9e\u9a8c\u65b9\u6cd5\u83b7\u53d6\uff0c\u6216\u8005\u4ece\u86cb\u767d\u8d28\u6570\u636e\u5e93\u4e2d\u83b7\u53d6\u3002\u5c0f\u5206\u5b50\u53ef\u4ee5\u901a\u8fc7\u5316\u5b66\u5408\u6210\u6216\u4ece\u5316\u5408\u7269\u5e93\u4e2d\u9009\u62e9\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n2.\u521d\u59cb\u5bf9\u63a5\uff1a\u5c06\u5c0f\u5206\u5b50\u7684\u7ed3\u6784\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u6784\u8fdb\u884c\u521d\u59cb\u5bf9\u63a5\u3002\u521d\u59cb\u5bf9\u63a5\u901a\u5e38\u4f7f\u7528\u57fa\u4e8e\u7269\u7406\u548c\u51e0\u4f55\u7ea6\u675f\u7684\u7b97\u6cd5\uff0c\u5c06\u5c0f\u5206\u5b50\u653e\u7f6e\u5728\u86cb\u767d\u8d28\u7ed3\u6784\u4e2d\u7684\u53ef\u80fd\u4f4d\u70b9\u9644\u8fd1\u3002<\/span><\/p>\n3.\u7ed3\u5408\u80fd\u8bc4\u4f30\uff1a\u8bc4\u4f30\u5c0f\u5206\u5b50\u548c\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u3002\u8fd9\u901a\u5e38\u6d89\u53ca\u8ba1\u7b97\u548c\u4f18\u5316\u5316\u5b66\u952e\u80fd\u3001\u9759\u7535\u76f8\u4e92\u4f5c\u7528\u3001\u8303\u5fb7\u534e\u529b\u7b49\u76f8\u4e92\u4f5c\u7528\u80fd\u3002<\/span><\/p>\n4.\u4f18\u5316\u548c\u91c7\u6837\uff1a\u901a\u8fc7\u8c03\u6574\u5c0f\u5206\u5b50\u7684\u6784\u8c61\u548c\u86cb\u767d\u8d28\u7684\u67d4\u6027\u6765\u4f18\u5316\u5bf9\u63a5\u4f4d\u59ff\u3002\u8fd9\u53ef\u4ee5\u901a\u8fc7\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3001\u8499\u7279\u5361\u6d1b\u65b9\u6cd5\u7b49\u8fdb\u884c\u3002<\/span><\/p>\n5.\u7ed3\u679c\u5206\u6790\uff1a\u5bf9\u7ecf\u8fc7\u4f18\u5316\u7684\u5bf9\u63a5\u4f4d\u59ff\u8fdb\u884c\u8bc4\u4f30\u548c\u5206\u6790\uff0c\u9009\u62e9\u6700\u6709\u53ef\u80fd\u7684\u7ed3\u5408\u4f4d\u70b9\u548c\u4f4d\u59ff\u3002\u8fd9\u53ef\u80fd\u6d89\u53ca\u5230\u5bf9\u952e\u5408\u6a21\u5f0f\u3001\u6c22\u952e\u7f51\u7edc\u3001\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u7b49\u7684\u5206\u6790\u3002<\/span><\/p>\n\u5bf9\u63a5\u4f18\u5316\u7684\u76ee\u6807\u662f\u5bfb\u627e\u6700\u4f73\u7684\u86cb\u767d\u8d28-\u5c0f\u5206\u5b50\u7ed3\u5408\u4f4d\u59ff\uff0c\u5e76\u9884\u6d4b\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u8fd9\u5bf9\u4e8e\u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u53d1\u73b0\u975e\u5e38\u91cd\u8981\uff0c\u56e0\u4e3a\u836f\u7269\u7684\u6d3b\u6027\u901a\u5e38\u4e0e\u5176\u5728\u9776\u70b9\u4e0a\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u5bc6\u5207\u76f8\u5173\u3002<\/span><\/p>\n\u770b\u5230\u8fd9\u91cc\uff0c\u5c0f\u4f19\u4f34\u4eec\u867d\u7136\u5e94\u8be5\u5b66\u4f1a\u4e86\u8fd9\u4e24\u5927\u4e13\u680f\u5404\u81ea\u7684\u4fa7\u91cd\u548c\u7279\u70b9\uff0c\u4f46\u8fd8\u4e0d\u80fd\u5f88\u76f4\u89c2\u5730\u7406\u89e3\u4e24\u5927\u4e13\u680f\u7684\u533a\u522b\u5728\u54ea\u91cc\uff0c\u73b0\u5728\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u8bf4\u4e00\u8bf4\u5b83\u4eec\u7684\u533a\u522b\uff1a<\/span><\/p>\n1.High-Throughput Screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\uff1aHTS\u5206\u680f\u4e3b\u8981\u5173\u6ce8\u5feb\u901f\u4e14\u9ad8\u901a\u91cf\u5730\u7b5b\u9009\u5927\u91cf\u5316\u5408\u7269\uff0c\u4ee5\u53d1\u73b0\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\u3002\u8be5\u5206\u680f\u63d0\u4f9b\u4e86\u4e00\u7cfb\u5217\u5de5\u5177\u548c\u65b9\u6cd5\uff0c\u7528\u4e8e\u5904\u7406\u548c\u8bc4\u4f30\u5316\u5408\u7269\u5e93\u3002\u901a\u8fc7\u9ad8\u6548\u7684\u8ba1\u7b97\u548c\u7b5b\u9009\u6d41\u7a0b\uff0cHTS\u53ef\u5e2e\u52a9\u7528\u6237\u8fc5\u901f\u7f29\u5c0f\u5316\u5408\u7269\u8303\u56f4\uff0c\u5e76\u4f18\u5148\u8003\u8651\u5177\u6709\u8f83\u9ad8\u7ed3\u5408\u4eb2\u548c\u529b\u6216\u836f\u6548\u7684\u5316\u5408\u7269\u3002\u5176\u4e2d\u5e38\u7528\u7684\u5de5\u5177\u5305\u62ec\u865a\u62df\u7b5b\u9009\u3001\u5316\u5b66\u6307\u7eb9\u5206\u6790\u7b49\u3002<\/span><\/p>\n2.Docking Optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\uff1aDocking Optimization\u5206\u680f\u7528\u4e8e\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6539\u5584\u5206\u5b50\u5bf9\u63a5\u7684\u7ed3\u679c\u3002\u5b83\u4e3b\u8981\u5173\u6ce8\u5982\u4f55\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u4f4d\u59ff\u6765\u63d0\u9ad8\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u80fd\u548c\u51c6\u786e\u6027\u3002\u8fd9\u4e00\u5206\u680f\u63d0\u4f9b\u4e86\u9488\u5bf9\u5206\u5b50\u5bf9\u63a5\u7684\u591a\u79cd\u5de5\u5177\u548c\u7b97\u6cd5\uff0c\u5982\u57fa\u4e8e\u5f15\u5bfc\u5f0f\u6a21\u62df\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u65b9\u6cd5\uff0c\u4ee5\u53ca\u7ed3\u5408\u4e86\u9057\u4f20\u7b97\u6cd5\u7684\u4f18\u5316\u65b9\u6cd5\u3002\u7528\u6237\u53ef\u4ee5\u4f7f\u7528\u8fd9\u4e9b\u5de5\u5177\u6765\u8fdb\u884c\u7cfb\u7edf\u6027\u7684\u5bf9\u63a5\u4f18\u5316\uff0c\u4ee5\u83b7\u5f97\u66f4\u53ef\u9760\u548c\u51c6\u786e\u7684\u5206\u5b50\u7ed3\u5408\u6a21\u578b\u3002<\/span><\/p>\n\u56e0\u6b64\uff0cHTS\u5206\u680f\u4e3b\u8981\u7528\u4e8e\u5feb\u901f\u7b5b\u9009\u548c\u521d\u6b65\u8bc4\u4f30\u5927\u91cf\u5316\u5408\u7269\uff0c\u627e\u5230\u5177\u6709\u6f5c\u5728\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\uff1b\u800cDocking Optimization\u5206\u680f\u5219\u4e13\u6ce8\u4e8e\u5bf9\u521d\u59cb\u5bf9\u63a5\u7ed3\u679c\u8fdb\u884c\u8fdb\u4e00\u6b65\u4f18\u5316\uff0c\u4ee5\u63d0\u9ad8\u5bf9\u63a5\u7cbe\u5ea6\u548c\u53ef\u9760\u6027\u3002\u4e24\u4e2a\u5206\u680f\u5728\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u4e2d\u626e\u6f14\u4e0d\u540c\u7684\u89d2\u8272\uff0c\u5e2e\u52a9\u7528\u6237\u8fdb\u884c\u4e0d\u540c\u5c42\u6b21\u548c\u76ee\u6807\u7684\u5de5\u4f5c\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u4ece\u6211\u4eec\u4f7f\u7528\u8005\u7684\u89d2\u5ea6\u6765\u8bf4\uff0c\u5927\u5bb6\u53ef\u4ee5\u7406\u89e3\u4e3a\u9700\u8981\u5148\u8fdb\u884cHTS\u5206\u680f\u7684\u64cd\u4f5c\uff0c\u7136\u540e\u5728\u4f7f\u7528Docking Optimization\u5206\u680f\u8fdb\u884c\u4f18\u5316\uff0c\u8fd9\u4e48\u8bf4\u5b8c\u5c0f\u4f19\u4f34\u4eec\u80af\u5b9a\u53ef\u4ee5\u7406\u89e3\u900f\u5f7b\u5e76\u4e14\u878d\u6c47\u8d2f\u901a\u5566\u3002<\/span><\/p>\n\u56de\u5230\u6211\u4eec\u6700\u521d\u7684\u95ee\u9898\uff0c\u4e3a\u4ec0\u4e48libdock\u548cgold\u5c5e\u4e8ehigh-throughput screening\u5206\u680f\uff0c\u800cCDOCKER\u5c5e\u4e8edocking optimization\u5206\u680f\u5462\uff1f\u90a3\u662f\u56e0\u4e3a\u5b83\u4eec\u5728\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u7684\u5e94\u7528\u548c\u91cd\u70b9\u7565\u6709\u4e0d\u540c\uff1a<\/span><\/p>\n“Libdock”\u662f\u4e00\u79cd\u57fa\u4e8e\u9501\u5b9a-\u89e3\u9501\u673a\u5236\u7684\u7b97\u6cd5\uff0c\u5728\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4f7f\u7528\u9759\u6001\u80fd\u91cf\u8bc4\u5206\u6765\u8bc4\u4f30\u914d\u4f53\u548c\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u70b9\u4e4b\u95f4\u7684\u4eb2\u548c\u529b\u3002\u5b83\u53ef\u4ee5\u5728\u8f83\u77ed\u7684\u65f6\u95f4\u5185\u5bf9\u5927\u91cf\u5316\u5408\u7269\u8fdb\u884c\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u4ece\u800c\u5e2e\u52a9\u7b5b\u9009\u51fa\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014566\" data-ratio=\"0.5157407407407407\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/5_ulXTsrpniaZlmKzOyiahR2gdpcJPQA.png?resize=560%2C288\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViafECy3evgMriaLh0nxiaOrza7jkibRulXTsrpniaZlmKzOyiahR2gdpcJPQA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"288 .91998291015625\" 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=\"100014568\" data-ratio=\"0.524074074074074\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/6_YPH3LDvxB9BXOJN6MQZYd7P8akYtUA.png?resize=560%2C293\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaxLl6fY4GKoxbvh5vHqXGNnbwYPH3LDvxB9BXOJN6MQZYd7P8akYtUA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"293 .5\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n“GOLD”\uff08Genetic Optimization for Ligand Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\u7684\u5206\u5b50\u5bf9\u63a5\u7a0b\u5e8f\uff0c\u901a\u8fc7\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u4f4d\u59ff\u6765\u5bfb\u627e\u6700\u4f73\u7684\u914d\u4f4d\u6a21\u578b\u3002\u5b83\u53ef\u4ee5\u5904\u7406\u591a\u6837\u6027\u8f83\u9ad8\u7684\u5316\u5408\u7269\u5e93\uff0c\u5e76\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4f7f\u7528\u591a\u79cd\u8bc4\u5206\u51fd\u6570\u6765\u9884\u6d4b\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u80fd\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014569\" data-ratio=\"0.5222222222222223\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/7_kfZ6Hd5gYH9HXRou6R3mwLXMJX8ECg.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaf3myicNyUgl30Da4JKyaTukrNkfZ6Hd5gYH9HXRou6R3mwLXMJX8ECg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .3800048828125\" 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=\"100014570\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/8_9ynNECYZib7b6xa14VFzSC9JBqDclg.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViazPFgUc5ib4AK9UvGl5aicvtntSH9ynNECYZib7b6xa14VFzSC9JBqDclg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .9700012207031\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014571\" data-ratio=\"0.5185185185185185\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/9_F7zUs7kQiaiaUV81rr1DSw4EJa3ZMQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaYZkU7IImsRBNRkMiaE7ttribTjnZF7zUs7kQiaiaUV81rr1DSw4EJa3ZMQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .510009765625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u76f8\u6bd4\u4e4b\u4e0b\uff0c”CDOCKER”\u662f\u4e00\u79cd\u5206\u5b50\u5bf9\u63a5\u4f18\u5316\u65b9\u6cd5\uff0c\u7740\u91cd\u4e8e\u901a\u8fc7\u6a21\u62df\u5206\u5b50\u52a8\u529b\u5b66\u7684\u65b9\u5f0f\u5bf9\u914d\u4f53\u8fdb\u884c\u4f18\u5316\u3002\u5b83\u4e3b\u8981\u7528\u4e8e\u4ece\u521d\u59cb\u7684\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\u51fa\u53d1\uff0c\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6539\u5584\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u63d0\u9ad8\u5206\u5b50\u5bf9\u63a5\u7684\u51c6\u786e\u6027\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014573\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/10_pm6lUTRBPgfPXwcP4xP1mhGdnThVZg.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViatb1KibFdNzQ3D507Mn1Tn98oiapm6lUTRBPgfPXwcP4xP1mhGdnThVZg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .7900085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014574\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/11_o8v5EqGhPbibcicGAVZy58LHQibZIA.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaaBgIHpEqeu6hmaAiaOwYy4nib8wjho8v5EqGhPbibcicGAVZy58LHQibZIA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .989990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u56e0\u6b64\uff0c\u867d\u7136”Libdock”\u3001”GOLD”\u548c”CDOCKER”\u90fd\u4e0e\u5206\u5b50\u5bf9\u63a5\u76f8\u5173\uff0c\u4f46\u5b83\u4eec\u5728\u5e94\u7528\u548c\u91cd\u70b9\u4e0a\u6709\u6240\u533a\u522b\uff0c\u56e0\u6b64\u88ab\u5206\u4e3a\u4e0d\u540c\u7684\u529f\u80fd\u5206\u680f\u3002”Libdock”\u548c”GOLD”\u66f4\u9002\u5408\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\u548c\u5feb\u901f\u8bc4\u4f30\u5019\u9009\u5206\u5b50\uff0c\u800c”CDOCKER”\u5219\u66f4\u9002\u5408\u7528\u4e8e\u5bf9\u63a5\u7ed3\u679c\u7684\u540e\u7eed\u4f18\u5316\u548c\u8c03\u6574\u3002<\/span><\/p>\n\u8bf4\u5230\u8fd9\u91cc\uff0c\u5927\u5bb6\u5e94\u8be5\u5df2\u7ecf\u660e\u767d\u4e86\u4ed6\u4eec\u54e5\u4ee8\u4e4b\u95f4\u7684\u533a\u522b\u548c\u8054\u7cfb\uff0c\u73b0\u5728\u662f\u4e0d\u662f\u60f3\u8ba4\u8bc6\u4e00\u4e0b\u65b0\u670b\u53cb\u4e86\u5462\uff1f\u90a3\u4e48\u5c0f\u679c\u73b0\u5728\u5c31\u4ecb\u7ecd\u4e00\u4e0bDocking optimization\u4e0b\u7684\u53e6\u4e00\u5927\u529f\u80fd\uff1aIn situ ligand minimization\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nIn situ ligand minimization\u548cCDOCKER<\/span><\/p>\n\u6211\u4eec\u5728\u5206\u5b50\u5bf9\u63a5\u5b8c\u6210\u540e\uff0c\u4e3a\u4e86\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4e5f\u53ef\u4ee5\u4f7f\u7528”In situ ligand minimization”\u6765\u8fdb\u884c\u540e\u7eed\u5904\u7406\uff0c\u5b83\u7528\u4e8e\u5bf9\u914d\u4f53\u8fdb\u884c\u539f\u4f4d\u6700\u5c0f\u5316\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014572\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/12_FjGfwcJTg5xPrnQ3NdJLDyicMTqIxw.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVianYB2ahV8yOp36nZ4RicnWicaLE0FjGfwcJTg5xPrnQ3NdJLDyicMTqIxw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .760009765625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014575\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/13_o0HhkMqLbfkAmwibklca8UYYTq3IAA.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia9rRPf9teicTL6UNINiaSavq0aLUo0HhkMqLbfkAmwibklca8UYYTq3IAA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .8499755859375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u4f7f\u7528”In situ ligand minimization”\u65f6\uff0cDiscovery Studio\u5c06\u5bf9\u5df2\u7ecf\u5bf9\u63a5\u5230\u86cb\u767d\u8d28\u7ed3\u6784\u4e0a\u7684\u914d\u4f53\u8fdb\u884c\u4f18\u5316\u3002\u8be5\u8fc7\u7a0b\u5305\u62ec\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n1.\u80fd\u91cf\u6700\u5c0f\u5316\uff1a\u901a\u8fc7\u4f7f\u7528\u4f18\u5316\u7b97\u6cd5\u548c\u529b\u573a\u53c2\u6570\uff0cDiscovery Studio\u4f1a\u5bf9\u914d\u4f53\u7684\u6784\u8c61\u8fdb\u884c\u8c03\u6574\u548c\u4f18\u5316\uff0c\u4ee5\u8fbe\u5230\u80fd\u91cf\u6700\u4f4e\u72b6\u6001\u3002\u8fd9\u901a\u5e38\u6d89\u53ca\u5230\u8c03\u6574\u952e\u89d2\u3001\u5316\u5b66\u952e\u957f\u5ea6\u3001\u626d\u8f6c\u89d2\u5ea6\u7b49\u3002<\/span><\/p>\n2.\u4f4d\u70b9\u51b2\u7a81\u4fee\u6b63\uff1a\u5982\u679c\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7ed3\u6784\u5b58\u5728\u4f4d\u70b9\u51b2\u7a81\uff0c\u5373\u4e8c\u8005\u4e4b\u95f4\u7684\u539f\u5b50\u4e4b\u95f4\u5b58\u5728\u7a7a\u95f4\u4e0a\u7684\u91cd\u53e0\uff0cDiscovery Studio\u4f1a\u5c1d\u8bd5\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u6216\u5f15\u5165\u6c34\u5206\u5b50\u7b49\u65b9\u5f0f\u6765\u4fee\u590d\u51b2\u7a81\u3002<\/span><\/p>\n3.\u7ed3\u679c\u8bc4\u4f30\uff1a\u7ecf\u8fc7”In situ ligand minimization”\u540e\uff0cDiscovery Studio\u4f1a\u63d0\u4f9b\u4f18\u5316\u540e\u7684\u914d\u4f53\u6784\u8c61\u548c\u80fd\u91cf\u4fe1\u606f\u3002\u8fd9\u6709\u52a9\u4e8e\u8bc4\u4f30\u914d\u4f53\u7684\u7a33\u5b9a\u6027\u548c\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\n\u4f7f\u7528”In situ ligand minimization”\u53ef\u4ee5\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\uff0c\u4f7f\u5176\u66f4\u9002\u5408\u4e0e\u86cb\u767d\u8d28\u7ed3\u5408\uff0c\u5e76\u63d0\u9ad8\u5176\u7ed3\u5408\u4eb2\u548c\u529b\u548c\u7a33\u5b9a\u6027\u3002\u8fd9\u6709\u52a9\u4e8e\u8fdb\u4e00\u6b65\u7684\u836f\u7269\u8bbe\u8ba1\u548c\u5206\u5b50\u5bf9\u63a5\u5de5\u4f5c\u3002<\/span><\/p>\n\u5c0f\u679c\u660e\u767d\u5927\u5bb6\u53ef\u80fd\u770b\u7740\u8fd9\u4e48\u4e13\u4e1a\u7684\u63cf\u8ff0\u6709\u4e9b\u5934\u6655\u773c\u82b1\uff0c\u73b0\u5728\u5c0f\u679c\u5c31\u628a\u4ed6\u4eec\u7684\u533a\u522b\u8be6\u7ec6\u5730\u5199\u5728\u8fd9\u91cc\uff1a<\/span><\/p>\n1.\u65b9\u6cd5\u539f\u7406\uff1aIn situ ligand minimization\u662f\u901a\u8fc7\u5e94\u7528\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bf9\u5355\u4e2a\u914d\u4f53\u8fdb\u884c\u4f18\u5316\uff0c\u8c03\u6574\u5176\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u5219\u4f7f\u7528\u5f15\u5bfc\u5f0f\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u6a21\u62df\u914d\u4f53\u7684\u52a8\u529b\u5b66\u884c\u4e3a\uff0c\u901a\u8fc7\u641c\u7d22\u4f4d\u6784\u8c61\u5e76\u8003\u8651\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u59ff\u548c\u6784\u8c61\u3002<\/span><\/p>\n2.\u4f18\u5316\u7b56\u7565\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u7684\u4f18\u5316\uff0c\u901a\u8fc7\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bfb\u627e\u66f4\u4f4e\u80fd\u91cf\u72b6\u6001\u7684\u6784\u8c61\u3002CDOCKER\u5219\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u8fdb\u884c\u4f18\u5316\uff0c\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\u3002<\/span><\/p>\n3.\u8003\u8651\u56e0\u7d20\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u9759\u6001\u6027\u8d28\uff0c\u5982\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u9759\u6001\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u66f4\u5173\u6ce8\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\uff0c\u8003\u8651\u914d\u4f53\u5728\u7ed3\u5408\u4f4d\u70b9\u5185\u7684\u7075\u6d3b\u6027\u548c\u52a8\u6001\u53d8\u5316\u3002<\/span><\/p>\n\u7efc\u4e0a\u6240\u8ff0\uff0cIn situ ligand minimization\u4e3b\u8981\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u8fdb\u884c\u4f18\u5316\uff0c\u800cCDOCKER\u5219\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5e76\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u3002\u4e24\u79cd\u65b9\u6cd5\u5728\u4f18\u5316\u7b56\u7565\u548c\u6240\u8003\u8651\u7684\u56e0\u7d20\u4e0a\u6709\u6240\u4e0d\u540c\uff0c\u5c0f\u4f19\u4f34\u4eec\u53ef\u6839\u636e\u9700\u6c42\u9009\u62e9\u5408\u9002\u7684\u65b9\u6cd5\u8fdb\u884c\u5206\u5b50\u5bf9\u63a5\u7684\u4f18\u5316\u5de5\u4f5c\u3002\u5c0f\u679c\u73b0\u5728\u5c31\u7ed9\u5927\u5bb6\u4e3e\u51e0\u4e2a\u4ed6\u4eec\u9002\u7528\u7684\u4f8b\u5b50\u6765\u66f4\u76f4\u89c2\u5730\u8ba9\u5927\u5bb6\u611f\u53d7\u4e00\u4e0b\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\nIn situ ligand minimization\uff08\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\uff09\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/p>\n1.\u521d\u59cb\u7ed3\u6784\u4f18\u5316\uff1a\u5f53\u5df2\u6709\u4e00\u4e2a\u521d\u59cb\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u6a21\u578b\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u8fdb\u4e00\u6b65\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u6539\u5584\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\n2.\u914d\u4f53\u4fee\u9970\uff1a\u5f53\u9700\u8981\u5bf9\u5df2\u77e5\u7684\u914d\u4f53\u8fdb\u884c\u4fee\u9970\u4ee5\u83b7\u5f97\u66f4\u597d\u7684\u7ed3\u5408\u6027\u80fd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u901a\u8fc7\u8c03\u6574\u6784\u8c61\u548c\u80fd\u91cf\u6765\u8bc4\u4f30\u548c\u6539\u5584\u65b0\u7684\u914d\u4f53\u6784\u8c61\u3002<\/span><\/p>\n3.\u86cb\u767d\u8d28\u7a81\u53d8\u5206\u6790\uff1a\u5728\u7814\u7a76\u86cb\u767d\u8d28\u7a81\u53d8\u5bf9\u914d\u4f53\u7ed3\u5408\u7684\u5f71\u54cd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u6bd4\u8f83\u4e0d\u540c\u7a81\u53d8\u4f53\u7684\u914d\u4f53\u7ed3\u5408\u80fd\u529b\uff0c\u4ece\u800c\u8bc4\u4f30\u7a81\u53d8\u5bf9\u7ed3\u5408\u6027\u80fd\u7684\u5f71\u54cd\u548c\u673a\u5236\u3002<\/span><\/p>\n\u800cCDOCKER\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/p>\n1.\u9ad8\u5ea6\u67d4\u6027\u7684\u914d\u4f53\uff1a\u5f53\u914d\u4f53\u5177\u6709\u9ad8\u5ea6\u67d4\u6027\u6027\u8d28\uff0c\u6216\u8005\u5728\u7ed3\u5408\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u53d1\u751f\u663e\u8457\u7684\u6784\u8c61\u53d8\u5316\u65f6\uff0cCDOCKER\u53ef\u4ee5\u66f4\u5168\u9762\u5730\u8003\u8651\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\u548c\u7075\u6d3b\u6027\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3002<\/span><\/p>\n2.\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u5bf9\u63a5\uff1a\u5f53\u9700\u8981\u5bf9\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u8fdb\u884c\u5bf9\u63a5\u4f18\u5316\u65f6\uff0cCDOCKER\u80fd\u591f\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u591a\u4e2a\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\uff0c\u5e76\u8003\u8651\u5b83\u4eec\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span><\/p>\n3.\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\uff1a\u5728\u8fdb\u884c\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u65f6\uff0cCDOCKER\u53ef\u4ee5\u7528\u4e8e\u9884\u6d4b\u914d\u4f53\u5728\u6f5c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u4f4d\u6784\u8c61\uff0c\u8fdb\u800c\u8bc4\u4f30\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\nscore ligand poses\u4e0ecalculate binding energies<\/span><\/p>\n\u5728\u5206\u5b50\u5bf9\u63a5\u7ed3\u675f\u540e\uff0c\u6211\u4eec\u9700\u8981\u5bf9\u7ed3\u679c\u8fdb\u884c\u5206\u6790\u3002\u8fd9\u91cc\u9996\u5148\u5c31\u9700\u8981\u7528\u5230scoring\u5206\u680f\u4e0b\u9762\u7684\u4e24\u4e2a\u529f\u80fd\uff1ascore ligand poses\u548ccalculate binding energies\u3002<\/span><\/p>\n1.Score Ligand Poses: \u8fd9\u4e2a\u529f\u80fd\u7528\u4e8e\u8bc4\u4f30\u5206\u5b50\u5728\u86cb\u767d\u8d28\u6fc0\u6d3b\u4f4d\u70b9\u4e2d\u7684\u4e0d\u540c\u6784\u8c61\u7684\u5f97\u5206\u6216\u8bc4\u5206\u3002\u5728\u5206\u5b50\u5bf9\u63a5\u4e4b\u540e\uff0c\u4f1a\u751f\u6210\u591a\u4e2a\u53ef\u80fd\u7684\u914d\u4f53\u6784\u8c61\uff08poses\uff09\uff0cScore Ligand Poses\u529f\u80fd\u53ef\u4ee5\u4f7f\u7528\u7279\u5b9a\u7684\u8bc4\u5206\u51fd\u6570\u5bf9\u8fd9\u4e9b\u6784\u8c61\u8fdb\u884c\u6253\u5206\u3002\u8bc4\u5206\u51fd\u6570\u901a\u5e38\u57fa\u4e8e\u914d\u4f53\u7684\u51e0\u4f55\u5f62\u72b6\u3001\u7535\u8377\u5206\u5e03\u3001\u758f\u6c34\u6027\u4ee5\u53ca\u4e0e\u86cb\u767d\u8d28\u7684\u76f8\u4e92\u4f5c\u7528\u7b49\u56e0\u7d20\u6765\u9884\u6d4b\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u3002\u6839\u636e\u5206\u6570\uff0c\u53ef\u4ee5\u9009\u62e9\u6700\u6709\u53ef\u80fd\u5177\u6709\u826f\u597d\u7ed3\u5408\u80fd\u7684\u914d\u4f53\u6784\u8c61\u8fdb\u884c\u540e\u7eed\u5206\u6790\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014576\" data-ratio=\"0.5175925925925926\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/14_kM0IUbsoQdDyOVBF05KvENugbxtFpA.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia8XDpIjFFXBW7YhNwuygZlj5pkM0IUbsoQdDyOVBF05KvENugbxtFpA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .05999755859375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014578\" data-ratio=\"0.5222222222222223\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/15_3etPpxvB3rpZD7tBW1unZuj8yCQiag.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViazhxa7Dv1xWF9O1kEfMI0QJApx3etPpxvB3rpZD7tBW1unZuj8yCQiag\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .45001220703125\" 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=\"100014577\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/16_0ibQE0UwOv7tUx1ocvTs8T6CicFJJQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViacvFcMsgIVONUPoH3TQPicA0ymdC0ibQE0UwOv7tUx1ocvTs8T6CicFJJQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .95001220703125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n2.Calculate Binding Energies: \u8fd9\u4e2a\u529f\u80fd\u7528\u4e8e\u8ba1\u7b97\u7ecf\u8fc7\u5bf9\u63a5\u548c\u9009\u62e9\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u81ea\u7531\u80fd\u6216\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u5b83\u53ef\u4ee5\u4f7f\u7528\u4e0d\u540c\u7684\u65b9\u6cd5\uff0c\u5982MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) \u548c MM-PBSA (Molecular Mechanics-Poisson-Boltzmann Surface Area) \u6765\u4f30\u8ba1\u7ed3\u5408\u81ea\u7531\u80fd\u3002\u8fd9\u4e9b\u65b9\u6cd5\u8003\u8651\u4e86\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u4e2d\u7684\u6eb6\u5242\u6781\u5316\u3001\u7535\u8377\u7b49\u6548\u548c\u5206\u5b50\u529b\u5b66\u7b49\u56e0\u7d20\uff0c\u4ece\u800c\u63d0\u4f9b\u7ed3\u5408\u81ea\u7531\u80fd\u7684\u4f30\u8ba1\u503c\u3002<\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014579\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/17_WeYyqOD78F3ibUp1kvBXsiadUrnuhg.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaTlfnKQJRuToOw4xhKA55VIMpKOWeYyqOD78F3ibUp1kvBXsiadUrnuhg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .07000732421875\" 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=\"100014583\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/18_bQ1Vv86biblYibCk5ib2lxAl4OJzTQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia5498pkiacdQIedvTOsEPuCgNeQ5xbQ1Vv86biblYibCk5ib2lxAl4OJzTQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .8599853515625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014580\" data-ratio=\"0.5203703703703704\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/19_NOtJ8P7afTVxPNFjEKFPBjzq98sicA.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia03XydDBaicBjdIT1ibpZaSVSmYcNOtJ8P7afTVxPNFjEKFPBjzq98sicA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .29998779296875\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u5206\u5b50\u5bf9\u63a5\u7684\u7ed3\u679c\u5982\u4f55\u5206\u6790\u4ee5\u53ca\u8fd9\u4e24\u4e2a\u529f\u80fd\u5177\u4f53\u5982\u4f55\u4f7f\u7528\uff0c\u5c0f\u679c\u5c06\u5728\u4e0b\u4e00\u671f\u7684\u5206\u4eab\u4e2d\u7ed9\u5927\u5bb6\u5e26\u6765\u8be6\u7ec6\u7684\u653b\u7565\uff0c\u8fd9\u91cc\u5c31\u5148\u7ed9\u5927\u5bb6\u7559\u4e00\u4e2a\u5c0f\u60ac\u5ff5\u5566~<\/span><\/p>\nDefine Interaction Site<\/span><\/p>\n\u901a\u8fc7”Define Interaction Site”\u529f\u80fd\uff0c\u6211\u4eec\u53ef\u4ee5\u5728\u86cb\u767d\u8d28\u6a21\u578b\u4e2d\u9009\u62e9\u4e00\u4e2a\u6216\u591a\u4e2a\u6b8b\u57fa\uff08\u6c28\u57fa\u9178\uff09\u5b9a\u4e49\u4e3a\u7ed3\u5408\u4f4d\u70b9\uff0c\u8fd9\u4e9b\u6b8b\u57fa\u901a\u5e38\u4f4d\u4e8e\u86cb\u767d\u8d28\u7684\u6d3b\u6027\u4f4d\u70b9\u6216\u8005\u4e0e\u914d\u4f53\u7ed3\u5408\u76f8\u5173\u7684\u533a\u57df\u3002\u7ed3\u5408\u4f4d\u70b9\u662f\u86cb\u767d\u8d28\u4e0a\u4e0e\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u533a\u57df\uff0c\u901a\u5e38\u662f\u836f\u7269\u8bbe\u8ba1\u548c\u5206\u5b50\u5bf9\u63a5\u7684\u5173\u6ce8\u70b9\u4e4b\u4e00\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u90a3\u4e48\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u95ee\uff0c\u5b9a\u4e49\u7ed3\u5408\u4f4d\u70b9\u6709\u4ec0\u4e48\u4f5c\u7528\u5462\uff1f<\/span><\/p>\n1.\u8bc6\u522b\u5173\u952e\u6c28\u57fa\u9178\u6b8b\u57fa\uff1a\u901a\u8fc7\u5b9a\u4e49\u76f8\u4e92\u4f5c\u7528\u4f4d\u70b9\uff0c\u53ef\u4ee5\u786e\u5b9a\u4e0e\u914d\u4f53\u7ed3\u5408\u76f8\u5173\u7684\u5173\u952e\u6c28\u57fa\u9178\u6b8b\u57fa\u3002<\/span><\/p>\n2.\u9884\u6d4b\u7ed3\u5408\u4f4d\u70b9\uff1aDiscovery Studio \u53ef\u4ee5\u5229\u7528\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u7b97\u6cd5\uff0c\u6839\u636e\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u914d\u4f53\u4fe1\u606f\uff0c\u9884\u6d4b\u53ef\u80fd\u7684\u7ed3\u5408\u4f4d\u70b9\u3002\u8fd9\u6709\u52a9\u4e8e\u6211\u4eec\u5728\u8bbe\u8ba1\u914d\u4f53\u6216\u8005\u836f\u7269\u65f6\u80fd\u591f\u66f4\u597d\u5730\u9009\u62e9\u5408\u9002\u7684\u7ed3\u5408\u4f4d\u70b9\u3002<\/span><\/p>\n3.\u754c\u5b9a\u7ed3\u5408\u6a21\u5f0f\uff1a\u5b9a\u4e49\u76f8\u4e92\u4f5c\u7528\u4f4d\u70b9\u540e\uff0c\u53ef\u4ee5\u4f7f\u7528 Discovery Studio 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{"id":60183,"date":"2024-06-17T11:02:20","date_gmt":"2024-06-17T03:02:20","guid":{"rendered":"http:\/\/www.biocloudservice.com\/wordpress\/?p=60183"},"modified":"2024-06-17T11:02:20","modified_gmt":"2024-06-17T03:02:20","slug":"%e8%8d%af%e7%89%a9%e5%88%86%e5%ad%90%e8%ae%be%e8%ae%a1part4%ef%bc%9a%e7%9c%8b%e8%bf%99%e4%b8%80%e7%af%87%e5%b0%b1%e5%a4%9f%e4%ba%86%ef%bc%81%e5%85%a8%e7%bd%91%e6%9c%80%e8%af%a6%e7%bb%86%e5%88%86-2","status":"publish","type":"post","link":"http:\/\/www.biocloudservice.com\/wordpress\/?p=60183","title":{"rendered":"\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part4\uff1a\u770b\u8fd9\u4e00\u7bc7\u5c31\u591f\u4e86\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u5206\u5b50\u5bf9\u63a5\u6559\u7a0b\uff01\uff08\u4e2d\uff09"},"content":{"rendered":"

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\/><\/p>\n\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part4\uff1a\u770b\u8fd9\u4e00\u7bc7\u5c31\u591f\u4e86\uff01\u5168\u7f51\u6700\u8be6\u7ec6\u5206\u5b50\u5bf9\u63a5\u6559\u7a0b\uff01\uff08\u4e2d\uff09<\/span><\/p>\n\u5728\u4e0a\u4e00\u7bc7\u5206\u4eab\u4e2d\uff0c\u5c0f\u679c\u7ed9\u5927\u5bb6\u8be6\u7ec6\u5730\u5206\u4eab\u4e86\u5206\u5b50\u5bf9\u63a5\u7684\u76f8\u5173\u77e5\u8bc6\u4ee5\u53ca\u7b80\u5355\u7684\u5206\u5b50\u5bf9\u63a5\u7684\u6559\u7a0b\uff0c\u90a3\u4e48\u8fd9\u4e00\u6b21\u5c0f\u679c\u5c31\u6765\u7ed9\u5927\u5bb6\u66f4\u52a0\u8be6\u7ec6\u5730\u4ecb\u7ecd\u4e00\u4e0bdock ligands\u6a21\u5757\u4e2d\u5404\u4e2a\u529f\u80fd\u7684\u4f5c\u7528\u5566\u3002\u5e9f\u8bdd\u4e0d\u591a\u8bf4\uff0c\u6211\u4eec\u76f4\u63a5\u5f00\u59cb\u5427\uff01<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014565\" data-ratio=\"1.0664556962025316\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/2_trH9iaibZicdiaOYeesYibywUUZpnw.png?resize=421%2C449\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViarvza1adS6018jvED4iaP1o8YVAKyg0trH9iaibZicdiaOYeesYibywUUZpnw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"316\" height=\"449 .34002685546875\" width=\"421 .3399658203125\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n“LibDock”\u3001”GOLD”\u548c”CDOCKER”<\/span><\/p>\n\u9996\u5148\uff0c\u524d\u4e09\u4e2a\u529f\u80fd”LibDock”\u3001”GOLD”\u548c”CDOCKER”\u662f\u4e09\u79cd\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u5b83\u4eec\u7684\u7b80\u8981\u4ecb\u7ecd\u5982\u4e0b\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n1.”LibDock”\u662f\u4e00\u79cd\u5e38\u7528\u7684\u57fa\u4e8e\u6676\u683c\u5339\u914d\u548c\u7279\u5f81\u8bc4\u5206\u7684\u5bf9\u63a5\u65b9\u6cd5\uff0c\u5b83\u4f7f\u7528\u5c0f\u5206\u5b50\u5e93\u8fdb\u884c\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u901a\u8fc7\u5224\u65ad\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u4eb2\u548c\u529b\u6765\u9884\u6d4b\u7ed3\u5408\u80fd\u529b\u548c\u4eb2\u5408\u6027\u3002<\/span><\/p>\n2.”GOLD”\uff08Genetic Optimization for Ligand Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\u7684\u5bf9\u63a5\u7a0b\u5e8f\uff0c\u5b83\u901a\u8fc7\u5728\u5206\u5b50\u5185\u641c\u7d22\u5408\u9002\u7684\u4f4d\u59ff\u548c\u6784\u8c61\u6765\u5bfb\u627e\u6700\u4f73\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u65b9\u5f0f\u3002”GOLD”\u4f7f\u7528\u5206\u5b50\u529b\u5b66\u529b\u573a\u548c\u8bc4\u5206\u51fd\u6570\u8fdb\u884c\u8bc4\u4f30\uff0c\u5e76\u5229\u7528\u9057\u4f20\u7b97\u6cd5\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\n3.”CDOCKER”\uff08Chemical Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u836f\u7269\u8bbe\u8ba1\u7684\u81ea\u52a8\u5316\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u5b83\u4f7f\u7528\u5206\u5b50\u5bf9\u63a5\u7b97\u6cd5\u6765\u9884\u6d4b\u5c0f\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002”CDOCKER”\u4f7f\u7528\u7684\u662f\u4e00\u79cd\u57fa\u4e8e\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\u7684\u8bc4\u4f30\u6307\u6807\uff0c\u4ee5\u786e\u5b9a\u6700\u4f73\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u6a21\u5f0f\u3002<\/span><\/p>\n\u8fd9\u91cc\u5c0f\u679c\u518d\u5bf9\u4e09\u79cd\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u7684\u9002\u7528\u60c5\u51b5\u3001\u7279\u70b9\u548c\u4f18\u52a3\u8fdb\u884c\u7b80\u8981\u8bf4\u660e\uff1a<\/span><\/p>\nLibDock:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u4ece\u5927\u578b\u5c0f\u5206\u5b50\u5e93\u4e2d\u5feb\u901f\u7b5b\u9009\u51fa\u53ef\u80fd\u7684\u7ed3\u5408\u914d\u4f53\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u6676\u683c\u5339\u914d\u548c\u7279\u5f81\u8bc4\u5206\uff0c\u901f\u5ea6\u8f83\u5feb\uff0c\u9002\u7528\u4e8e\u5927\u89c4\u6a21\u7b5b\u9009\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u8ba1\u7b97\u901f\u5ea6\u5feb\uff0c\u9002\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\uff1b\u6613\u4e8e\u4f7f\u7528\u548c\u5b9e\u65bd\u3002<\/span><\/p>\n\u2013\u7f3a\u70b9\uff1a\u8f83\u7b80\u5316\u7684\u8bc4\u5206\u51fd\u6570\uff0c\u53ef\u80fd\u65e0\u6cd5\u6355\u6349\u5230\u590d\u6742\u7684\u76f8\u4e92\u4f5c\u7528\uff1b\u7ed3\u679c\u53ef\u80fd\u6709\u4e00\u5b9a\u8bef\u5dee\u3002<\/span><\/p>\nGOLD:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u9884\u6d4b\u7cbe\u786e\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u59ff\uff0c\u5e76\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\uff0c\u80fd\u591f\u641c\u7d22\u591a\u79cd\u914d\u4f53\u4f4d\u59ff\u548c\u6784\u8c61\uff0c\u5e76\u901a\u8fc7\u8bc4\u5206\u51fd\u6570\u8fdb\u884c\u4f18\u5316\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u80fd\u591f\u627e\u5230\u66f4\u51c6\u786e\u7684\u914d\u4f53\u7ed3\u5408\u4f4d\u59ff\u548c\u6784\u8c61\uff1b\u9002\u7528\u4e8e\u7ed3\u5408\u6a21\u5f0f\u8f83\u590d\u6742\u7684\u7cfb\u7edf\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u2013\u7f3a\u70b9\uff1a\u8ba1\u7b97\u8017\u65f6\u8f83\u957f\uff1b\u9700\u8981\u66f4\u591a\u7684\u53c2\u6570\u548c\u8bbe\u7f6e\uff0c\u8f83\u590d\u6742\u3002<\/span><\/p>\nCDOCKER:<\/span><\/p>\n\u2022\u9002\u7528\u60c5\u51b5\uff1a\u9002\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u4f18\u5316\u8fc7\u7a0b\u4e2d\u7684\u81ea\u52a8\u5316\u5bf9\u63a5\u3002<\/span><\/p>\n\u2022\u7279\u70b9\uff1a\u57fa\u4e8e\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\u8bc4\u4f30\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\uff0c\u652f\u6301\u5206\u5b50\u529b\u5b66\u6a21\u62df\u3002<\/span><\/p>\n\u2022\u4f18\u52a3\uff1a<\/span><\/p>\n\u2013\u4f18\u70b9\uff1a\u9002\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u8fc7\u7a0b\uff0c\u80fd\u591f\u8003\u8651\u80fd\u91cf\u548c\u76f8\u4e92\u4f5c\u7528\uff1b\u80fd\u591f\u8fdb\u884c\u5206\u5b50\u529b\u5b66\u6a21\u62df\u3002<\/span><\/p>\n\u2013\u7f3a\u70b9\uff1a\u9700\u8981\u8f83\u957f\u7684\u8ba1\u7b97\u65f6\u95f4\uff1b\u7ed3\u679c\u53ef\u80fd\u53d7\u5230\u529b\u573a\u53c2\u6570\u7684\u5f71\u54cd\u3002<\/span><\/p>\n\u8bf4\u5230\u8fd9\u91cc\uff0c\u6709\u7684\u5c0f\u4f19\u4f34\u53ef\u80fd\u4f1a\u4ea7\u751f\u7591\u95ee\uff0c\u65e2\u7136\u5b83\u4eec\u90fd\u662f\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\uff0c\u90a3\u4e48\u4e3a\u4ec0\u4e48libdock\u548cgold\u5c5e\u4e8ehigh-throughput screening\u5206\u680f\uff0c\u800cCDOCKER\u5c5e\u4e8edocking optimization\u5206\u680f\u5462\uff1f\u8981\u8bf4\u6e05\u695a\u8fd9\u4e2a\uff0c\u5c0f\u679c\u5c31\u9700\u8981\u5e26\u7740\u5927\u5bb6\u67e5\u9605\u5b98\u65b9\u6587\u6863\uff0c\u4ece\u8fd9\u4e24\u4e2a\u5206\u680f\u8bf4\u8d77\uff1a<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014567\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/3_TIia8ibOaCGq0lDBObkHVx6iaicdLQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia6fmK6HcYgXcJnTce3tqFMlzUV32vTIia8ibOaCGq0lDBObkHVx6iaicdLQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .6499938964844\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\nHigh-throughput screening\u4e0eDocking optimization<\/span><\/p>\nHigh-throughput screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\u662f\u4e00\u79cd\u836f\u7269\u53d1\u73b0\u548c\u5316\u5408\u7269\u7b5b\u9009\u7684\u6280\u672f\u548c\u65b9\u6cd5\u3002\u5b83\u901a\u8fc7\u81ea\u52a8\u5316\u548c\u5e76\u884c\u5316\u5904\u7406\u5927\u89c4\u6a21\u5316\u5408\u7269\u5e93\uff0c\u5feb\u901f\u6d4b\u8bd5\u548c\u8bc4\u4f30\u6f5c\u5728\u7684\u836f\u7269\u5206\u5b50\u6216\u5316\u5408\u7269\u96c6\u5408\u4e0e\u7279\u5b9a\u751f\u7269\u76ee\u6807\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span><\/span><\/p>\n<\/span> <img decoding=\"async\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014595\" data-ratio=\"0.38981481481481484\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/4_IWicymEetCc6Enf2BkUE4Yz1Ya5e5w-7.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>\u4f20\u7edf<\/span>\u4e0a\uff0c\u5728\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u9700\u8981\u624b\u5de5\u9010\u4e2a\u6d4b\u8bd5\u6bcf\u4e2a\u5316\u5408\u7269\u4e0e\u7279\u5b9a\u751f\u7269\u9776\u70b9\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span>\u8fd9\u79cd\u65b9\u6cd5\u975e\u5e38\u8017\u65f6\u4e14\u8d39\u529b\uff0c\u5e76\u4e14\u9650\u5236\u4e86\u836f\u7269\u7b5b\u9009\u7684\u89c4\u6a21\u548c\u6548\u7387\u3002<\/span><\/p>\n\u800c\u9ad8\u901a\u91cf\u7b5b\u9009\u5219\u901a\u8fc7\u4f7f\u7528\u81ea\u52a8\u5316\u8bbe\u5907\u548c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\uff0c\u80fd\u591f\u4ee5\u975e\u5e38\u9ad8\u7684\u901f\u5ea6\u548c\u6548\u7387\u5bf9\u6570\u5343\u5230\u6570\u767e\u4e07\u4e2a\u5316\u5408\u7269\u8fdb\u884c\u7b5b\u9009\u3002\u8be5\u6280\u672f\u53ef\u4ee5\u5728\u77ed\u65f6\u95f4\u5185\u8bc4\u4f30\u5927\u91cf\u5316\u5408\u7269\u7684\u6d3b\u6027\u3001\u9009\u62e9\u6027\u548c\u6bd2\u7406\u5b66\u7279\u6027\uff0c\u4ece\u800c\u66f4\u5feb\u5730\u53d1\u73b0\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n\u9ad8\u901a\u91cf\u7b5b\u9009\u901a\u5e38\u6d89\u53ca\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span><\/p>\n1.\u5316\u5408\u7269\u5e93\u51c6\u5907\uff1a\u6784\u5efa\u6216\u9009\u62e9\u5305\u542b\u5927\u91cf\u5316\u5408\u7269\u7684\u5e93\uff0c\u8fd9\u4e9b\u5316\u5408\u7269\u53ef\u80fd\u5177\u6709\u836f\u7269\u6d3b\u6027\u3002<\/span><\/p>\n2.\u5b9e\u9a8c\u64cd\u4f5c\uff1a\u5c06\u5316\u5408\u7269\u5e93\u4e2d\u7684\u5316\u5408\u7269\u9010\u4e2a\u6216\u4ee5\u5e73\u884c\u65b9\u5f0f\u6dfb\u52a0\u5230\u751f\u7269\u8bd5\u5242\u4e2d\uff0c\u5982\u9176\u3001\u53d7\u4f53\u3001\u7ec6\u80de\u7b49\u3002<\/span><\/p>\n3.\u9ad8\u901a\u91cf\u68c0\u6d4b\uff1a\u4f7f\u7528\u81ea\u52a8\u5316\u4eea\u5668\u5bf9\u6bcf\u4e2a\u5316\u5408\u7269\u8fdb\u884c\u5feb\u901f\u6d4b\u8bd5\u548c\u8bc4\u4f30\uff0c\u4ee5\u786e\u5b9a\u5176\u4e0e\u76ee\u6807\u7684\u76f8\u4e92\u4f5c\u7528\u6216\u6d3b\u6027\u3002<\/span><\/p>\n4.\u6570\u636e\u5206\u6790\uff1a\u4f7f\u7528\u8ba1\u7b97\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5bf9\u7b5b\u9009\u7ed3\u679c\u8fdb\u884c\u5904\u7406\u548c\u5206\u6790\uff0c\u8bc6\u522b\u51fa\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n\u9ad8\u901a\u91cf\u7b5b\u9009\u6280\u672f\u5728\u836f\u7269\u53d1\u73b0\u9886\u57df\u4e2d\u8d77\u5230\u4e86\u5173\u952e\u4f5c\u7528\u3002\u5b83\u80fd\u591f\u52a0\u901f\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\uff0c\u63d0\u9ad8\u7b5b\u9009\u6548\u7387\uff0c\u5e76\u4f7f\u7814\u7a76\u4eba\u5458\u80fd\u591f\u66f4\u5feb\u5730\u53d1\u73b0\u65b0\u7684\u6f5c\u5728\u6cbb\u7597\u836f\u7269\u3002\u540c\u65f6\uff0c\u9ad8\u901a\u91cf\u7b5b\u9009\u4e5f\u4e3a\u5927\u89c4\u6a21\u7684\u5316\u5408\u7269\u5e93\u63d0\u4f9b\u4e86\u5168\u9762\u7684\u8bc4\u4f30\uff0c\u6709\u52a9\u4e8e\u6316\u6398\u66f4\u591a\u7684\u836f\u7269\u5019\u9009\u5316\u5408\u7269\u3002<\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u800cDocking optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u5bf9\u63a5\u6a21\u62df\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u65e8\u5728\u9884\u6d4b\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u3002\u901a\u8fc7\u5bf9\u63a5\u4f18\u5316\uff0c\u53ef\u4ee5\u7814\u7a76\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u66f4\u597d\u5730\u7406\u89e3\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u673a\u5236\u548c\u5f71\u54cd\u56e0\u7d20\u3002<\/span><\/p>\n\u5bf9\u63a5\u4f18\u5316\u901a\u5e38\u5305\u62ec\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span><\/p>\n1.\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u7684\u51c6\u5907\uff1a\u9996\u5148\uff0c\u9700\u8981\u51c6\u5907\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u3002\u86cb\u767d\u8d28\u7ed3\u6784\u53ef\u4ee5\u901a\u8fc7X\u5c04\u7ebf\u6676\u4f53\u5b66\u3001\u6838\u78c1\u5171\u632f\u7b49\u5b9e\u9a8c\u65b9\u6cd5\u83b7\u53d6\uff0c\u6216\u8005\u4ece\u86cb\u767d\u8d28\u6570\u636e\u5e93\u4e2d\u83b7\u53d6\u3002\u5c0f\u5206\u5b50\u53ef\u4ee5\u901a\u8fc7\u5316\u5b66\u5408\u6210\u6216\u4ece\u5316\u5408\u7269\u5e93\u4e2d\u9009\u62e9\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n2.\u521d\u59cb\u5bf9\u63a5\uff1a\u5c06\u5c0f\u5206\u5b50\u7684\u7ed3\u6784\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u6784\u8fdb\u884c\u521d\u59cb\u5bf9\u63a5\u3002\u521d\u59cb\u5bf9\u63a5\u901a\u5e38\u4f7f\u7528\u57fa\u4e8e\u7269\u7406\u548c\u51e0\u4f55\u7ea6\u675f\u7684\u7b97\u6cd5\uff0c\u5c06\u5c0f\u5206\u5b50\u653e\u7f6e\u5728\u86cb\u767d\u8d28\u7ed3\u6784\u4e2d\u7684\u53ef\u80fd\u4f4d\u70b9\u9644\u8fd1\u3002<\/span><\/p>\n3.\u7ed3\u5408\u80fd\u8bc4\u4f30\uff1a\u8bc4\u4f30\u5c0f\u5206\u5b50\u548c\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u3002\u8fd9\u901a\u5e38\u6d89\u53ca\u8ba1\u7b97\u548c\u4f18\u5316\u5316\u5b66\u952e\u80fd\u3001\u9759\u7535\u76f8\u4e92\u4f5c\u7528\u3001\u8303\u5fb7\u534e\u529b\u7b49\u76f8\u4e92\u4f5c\u7528\u80fd\u3002<\/span><\/p>\n4.\u4f18\u5316\u548c\u91c7\u6837\uff1a\u901a\u8fc7\u8c03\u6574\u5c0f\u5206\u5b50\u7684\u6784\u8c61\u548c\u86cb\u767d\u8d28\u7684\u67d4\u6027\u6765\u4f18\u5316\u5bf9\u63a5\u4f4d\u59ff\u3002\u8fd9\u53ef\u4ee5\u901a\u8fc7\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3001\u8499\u7279\u5361\u6d1b\u65b9\u6cd5\u7b49\u8fdb\u884c\u3002<\/span><\/p>\n5.\u7ed3\u679c\u5206\u6790\uff1a\u5bf9\u7ecf\u8fc7\u4f18\u5316\u7684\u5bf9\u63a5\u4f4d\u59ff\u8fdb\u884c\u8bc4\u4f30\u548c\u5206\u6790\uff0c\u9009\u62e9\u6700\u6709\u53ef\u80fd\u7684\u7ed3\u5408\u4f4d\u70b9\u548c\u4f4d\u59ff\u3002\u8fd9\u53ef\u80fd\u6d89\u53ca\u5230\u5bf9\u952e\u5408\u6a21\u5f0f\u3001\u6c22\u952e\u7f51\u7edc\u3001\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u7b49\u7684\u5206\u6790\u3002<\/span><\/p>\n\u5bf9\u63a5\u4f18\u5316\u7684\u76ee\u6807\u662f\u5bfb\u627e\u6700\u4f73\u7684\u86cb\u767d\u8d28-\u5c0f\u5206\u5b50\u7ed3\u5408\u4f4d\u59ff\uff0c\u5e76\u9884\u6d4b\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u8fd9\u5bf9\u4e8e\u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u53d1\u73b0\u975e\u5e38\u91cd\u8981\uff0c\u56e0\u4e3a\u836f\u7269\u7684\u6d3b\u6027\u901a\u5e38\u4e0e\u5176\u5728\u9776\u70b9\u4e0a\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u5bc6\u5207\u76f8\u5173\u3002<\/span><\/p>\n\u770b\u5230\u8fd9\u91cc\uff0c\u5c0f\u4f19\u4f34\u4eec\u867d\u7136\u5e94\u8be5\u5b66\u4f1a\u4e86\u8fd9\u4e24\u5927\u4e13\u680f\u5404\u81ea\u7684\u4fa7\u91cd\u548c\u7279\u70b9\uff0c\u4f46\u8fd8\u4e0d\u80fd\u5f88\u76f4\u89c2\u5730\u7406\u89e3\u4e24\u5927\u4e13\u680f\u7684\u533a\u522b\u5728\u54ea\u91cc\uff0c\u73b0\u5728\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u8bf4\u4e00\u8bf4\u5b83\u4eec\u7684\u533a\u522b\uff1a<\/span><\/p>\n1.High-Throughput Screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\uff1aHTS\u5206\u680f\u4e3b\u8981\u5173\u6ce8\u5feb\u901f\u4e14\u9ad8\u901a\u91cf\u5730\u7b5b\u9009\u5927\u91cf\u5316\u5408\u7269\uff0c\u4ee5\u53d1\u73b0\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\u3002\u8be5\u5206\u680f\u63d0\u4f9b\u4e86\u4e00\u7cfb\u5217\u5de5\u5177\u548c\u65b9\u6cd5\uff0c\u7528\u4e8e\u5904\u7406\u548c\u8bc4\u4f30\u5316\u5408\u7269\u5e93\u3002\u901a\u8fc7\u9ad8\u6548\u7684\u8ba1\u7b97\u548c\u7b5b\u9009\u6d41\u7a0b\uff0cHTS\u53ef\u5e2e\u52a9\u7528\u6237\u8fc5\u901f\u7f29\u5c0f\u5316\u5408\u7269\u8303\u56f4\uff0c\u5e76\u4f18\u5148\u8003\u8651\u5177\u6709\u8f83\u9ad8\u7ed3\u5408\u4eb2\u548c\u529b\u6216\u836f\u6548\u7684\u5316\u5408\u7269\u3002\u5176\u4e2d\u5e38\u7528\u7684\u5de5\u5177\u5305\u62ec\u865a\u62df\u7b5b\u9009\u3001\u5316\u5b66\u6307\u7eb9\u5206\u6790\u7b49\u3002<\/span><\/p>\n2.Docking Optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\uff1aDocking Optimization\u5206\u680f\u7528\u4e8e\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6539\u5584\u5206\u5b50\u5bf9\u63a5\u7684\u7ed3\u679c\u3002\u5b83\u4e3b\u8981\u5173\u6ce8\u5982\u4f55\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u4f4d\u59ff\u6765\u63d0\u9ad8\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u80fd\u548c\u51c6\u786e\u6027\u3002\u8fd9\u4e00\u5206\u680f\u63d0\u4f9b\u4e86\u9488\u5bf9\u5206\u5b50\u5bf9\u63a5\u7684\u591a\u79cd\u5de5\u5177\u548c\u7b97\u6cd5\uff0c\u5982\u57fa\u4e8e\u5f15\u5bfc\u5f0f\u6a21\u62df\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u65b9\u6cd5\uff0c\u4ee5\u53ca\u7ed3\u5408\u4e86\u9057\u4f20\u7b97\u6cd5\u7684\u4f18\u5316\u65b9\u6cd5\u3002\u7528\u6237\u53ef\u4ee5\u4f7f\u7528\u8fd9\u4e9b\u5de5\u5177\u6765\u8fdb\u884c\u7cfb\u7edf\u6027\u7684\u5bf9\u63a5\u4f18\u5316\uff0c\u4ee5\u83b7\u5f97\u66f4\u53ef\u9760\u548c\u51c6\u786e\u7684\u5206\u5b50\u7ed3\u5408\u6a21\u578b\u3002<\/span><\/p>\n\u56e0\u6b64\uff0cHTS\u5206\u680f\u4e3b\u8981\u7528\u4e8e\u5feb\u901f\u7b5b\u9009\u548c\u521d\u6b65\u8bc4\u4f30\u5927\u91cf\u5316\u5408\u7269\uff0c\u627e\u5230\u5177\u6709\u6f5c\u5728\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\uff1b\u800cDocking Optimization\u5206\u680f\u5219\u4e13\u6ce8\u4e8e\u5bf9\u521d\u59cb\u5bf9\u63a5\u7ed3\u679c\u8fdb\u884c\u8fdb\u4e00\u6b65\u4f18\u5316\uff0c\u4ee5\u63d0\u9ad8\u5bf9\u63a5\u7cbe\u5ea6\u548c\u53ef\u9760\u6027\u3002\u4e24\u4e2a\u5206\u680f\u5728\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u4e2d\u626e\u6f14\u4e0d\u540c\u7684\u89d2\u8272\uff0c\u5e2e\u52a9\u7528\u6237\u8fdb\u884c\u4e0d\u540c\u5c42\u6b21\u548c\u76ee\u6807\u7684\u5de5\u4f5c\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u4ece\u6211\u4eec\u4f7f\u7528\u8005\u7684\u89d2\u5ea6\u6765\u8bf4\uff0c\u5927\u5bb6\u53ef\u4ee5\u7406\u89e3\u4e3a\u9700\u8981\u5148\u8fdb\u884cHTS\u5206\u680f\u7684\u64cd\u4f5c\uff0c\u7136\u540e\u5728\u4f7f\u7528Docking Optimization\u5206\u680f\u8fdb\u884c\u4f18\u5316\uff0c\u8fd9\u4e48\u8bf4\u5b8c\u5c0f\u4f19\u4f34\u4eec\u80af\u5b9a\u53ef\u4ee5\u7406\u89e3\u900f\u5f7b\u5e76\u4e14\u878d\u6c47\u8d2f\u901a\u5566\u3002<\/span><\/p>\n\u56de\u5230\u6211\u4eec\u6700\u521d\u7684\u95ee\u9898\uff0c\u4e3a\u4ec0\u4e48libdock\u548cgold\u5c5e\u4e8ehigh-throughput screening\u5206\u680f\uff0c\u800cCDOCKER\u5c5e\u4e8edocking optimization\u5206\u680f\u5462\uff1f\u90a3\u662f\u56e0\u4e3a\u5b83\u4eec\u5728\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u7684\u5e94\u7528\u548c\u91cd\u70b9\u7565\u6709\u4e0d\u540c\uff1a<\/span><\/p>\n“Libdock”\u662f\u4e00\u79cd\u57fa\u4e8e\u9501\u5b9a-\u89e3\u9501\u673a\u5236\u7684\u7b97\u6cd5\uff0c\u5728\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4f7f\u7528\u9759\u6001\u80fd\u91cf\u8bc4\u5206\u6765\u8bc4\u4f30\u914d\u4f53\u548c\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u70b9\u4e4b\u95f4\u7684\u4eb2\u548c\u529b\u3002\u5b83\u53ef\u4ee5\u5728\u8f83\u77ed\u7684\u65f6\u95f4\u5185\u5bf9\u5927\u91cf\u5316\u5408\u7269\u8fdb\u884c\u9ad8\u901a\u91cf\u7b5b\u9009\uff0c\u4ece\u800c\u5e2e\u52a9\u7b5b\u9009\u51fa\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014566\" data-ratio=\"0.5157407407407407\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/5_ulXTsrpniaZlmKzOyiahR2gdpcJPQA.png?resize=560%2C288\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViafECy3evgMriaLh0nxiaOrza7jkibRulXTsrpniaZlmKzOyiahR2gdpcJPQA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"288 .91998291015625\" 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=\"100014568\" data-ratio=\"0.524074074074074\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/6_YPH3LDvxB9BXOJN6MQZYd7P8akYtUA.png?resize=560%2C293\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaxLl6fY4GKoxbvh5vHqXGNnbwYPH3LDvxB9BXOJN6MQZYd7P8akYtUA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"293 .5\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n“GOLD”\uff08Genetic Optimization for Ligand Docking\uff09\u662f\u4e00\u79cd\u57fa\u4e8e\u9057\u4f20\u7b97\u6cd5\u7684\u5206\u5b50\u5bf9\u63a5\u7a0b\u5e8f\uff0c\u901a\u8fc7\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u4f4d\u59ff\u6765\u5bfb\u627e\u6700\u4f73\u7684\u914d\u4f4d\u6a21\u578b\u3002\u5b83\u53ef\u4ee5\u5904\u7406\u591a\u6837\u6027\u8f83\u9ad8\u7684\u5316\u5408\u7269\u5e93\uff0c\u5e76\u5728\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u4f7f\u7528\u591a\u79cd\u8bc4\u5206\u51fd\u6570\u6765\u9884\u6d4b\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u80fd\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014569\" data-ratio=\"0.5222222222222223\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/7_kfZ6Hd5gYH9HXRou6R3mwLXMJX8ECg.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaf3myicNyUgl30Da4JKyaTukrNkfZ6Hd5gYH9HXRou6R3mwLXMJX8ECg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .3800048828125\" 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=\"100014570\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/8_9ynNECYZib7b6xa14VFzSC9JBqDclg.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViazPFgUc5ib4AK9UvGl5aicvtntSH9ynNECYZib7b6xa14VFzSC9JBqDclg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .9700012207031\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014571\" data-ratio=\"0.5185185185185185\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/9_F7zUs7kQiaiaUV81rr1DSw4EJa3ZMQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaYZkU7IImsRBNRkMiaE7ttribTjnZF7zUs7kQiaiaUV81rr1DSw4EJa3ZMQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .510009765625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u76f8\u6bd4\u4e4b\u4e0b\uff0c”CDOCKER”\u662f\u4e00\u79cd\u5206\u5b50\u5bf9\u63a5\u4f18\u5316\u65b9\u6cd5\uff0c\u7740\u91cd\u4e8e\u901a\u8fc7\u6a21\u62df\u5206\u5b50\u52a8\u529b\u5b66\u7684\u65b9\u5f0f\u5bf9\u914d\u4f53\u8fdb\u884c\u4f18\u5316\u3002\u5b83\u4e3b\u8981\u7528\u4e8e\u4ece\u521d\u59cb\u7684\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\u51fa\u53d1\uff0c\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6539\u5584\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u63d0\u9ad8\u5206\u5b50\u5bf9\u63a5\u7684\u51c6\u786e\u6027\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014573\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/10_pm6lUTRBPgfPXwcP4xP1mhGdnThVZg.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViatb1KibFdNzQ3D507Mn1Tn98oiapm6lUTRBPgfPXwcP4xP1mhGdnThVZg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .7900085449219\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014574\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/11_o8v5EqGhPbibcicGAVZy58LHQibZIA.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaaBgIHpEqeu6hmaAiaOwYy4nib8wjho8v5EqGhPbibcicGAVZy58LHQibZIA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .989990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u56e0\u6b64\uff0c\u867d\u7136”Libdock”\u3001”GOLD”\u548c”CDOCKER”\u90fd\u4e0e\u5206\u5b50\u5bf9\u63a5\u76f8\u5173\uff0c\u4f46\u5b83\u4eec\u5728\u5e94\u7528\u548c\u91cd\u70b9\u4e0a\u6709\u6240\u533a\u522b\uff0c\u56e0\u6b64\u88ab\u5206\u4e3a\u4e0d\u540c\u7684\u529f\u80fd\u5206\u680f\u3002”Libdock”\u548c”GOLD”\u66f4\u9002\u5408\u7528\u4e8e\u9ad8\u901a\u91cf\u7b5b\u9009\u548c\u5feb\u901f\u8bc4\u4f30\u5019\u9009\u5206\u5b50\uff0c\u800c”CDOCKER”\u5219\u66f4\u9002\u5408\u7528\u4e8e\u5bf9\u63a5\u7ed3\u679c\u7684\u540e\u7eed\u4f18\u5316\u548c\u8c03\u6574\u3002<\/span><\/p>\n\u8bf4\u5230\u8fd9\u91cc\uff0c\u5927\u5bb6\u5e94\u8be5\u5df2\u7ecf\u660e\u767d\u4e86\u4ed6\u4eec\u54e5\u4ee8\u4e4b\u95f4\u7684\u533a\u522b\u548c\u8054\u7cfb\uff0c\u73b0\u5728\u662f\u4e0d\u662f\u60f3\u8ba4\u8bc6\u4e00\u4e0b\u65b0\u670b\u53cb\u4e86\u5462\uff1f\u90a3\u4e48\u5c0f\u679c\u73b0\u5728\u5c31\u4ecb\u7ecd\u4e00\u4e0bDocking optimization\u4e0b\u7684\u53e6\u4e00\u5927\u529f\u80fd\uff1aIn situ ligand minimization\u3002<\/span> <\/span><o:page><\/o:page><\/p>\nIn situ ligand minimization\u548cCDOCKER<\/span><\/p>\n\u6211\u4eec\u5728\u5206\u5b50\u5bf9\u63a5\u5b8c\u6210\u540e\uff0c\u4e3a\u4e86\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4e5f\u53ef\u4ee5\u4f7f\u7528”In situ ligand minimization”\u6765\u8fdb\u884c\u540e\u7eed\u5904\u7406\uff0c\u5b83\u7528\u4e8e\u5bf9\u914d\u4f53\u8fdb\u884c\u539f\u4f4d\u6700\u5c0f\u5316\u3002<\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014572\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/12_FjGfwcJTg5xPrnQ3NdJLDyicMTqIxw.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVianYB2ahV8yOp36nZ4RicnWicaLE0FjGfwcJTg5xPrnQ3NdJLDyicMTqIxw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .760009765625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n<img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014575\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/13_o0HhkMqLbfkAmwibklca8UYYTq3IAA.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia9rRPf9teicTL6UNINiaSavq0aLUo0HhkMqLbfkAmwibklca8UYYTq3IAA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .8499755859375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u4f7f\u7528”In situ ligand minimization”\u65f6\uff0cDiscovery Studio\u5c06\u5bf9\u5df2\u7ecf\u5bf9\u63a5\u5230\u86cb\u767d\u8d28\u7ed3\u6784\u4e0a\u7684\u914d\u4f53\u8fdb\u884c\u4f18\u5316\u3002\u8be5\u8fc7\u7a0b\u5305\u62ec\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\n1.\u80fd\u91cf\u6700\u5c0f\u5316\uff1a\u901a\u8fc7\u4f7f\u7528\u4f18\u5316\u7b97\u6cd5\u548c\u529b\u573a\u53c2\u6570\uff0cDiscovery Studio\u4f1a\u5bf9\u914d\u4f53\u7684\u6784\u8c61\u8fdb\u884c\u8c03\u6574\u548c\u4f18\u5316\uff0c\u4ee5\u8fbe\u5230\u80fd\u91cf\u6700\u4f4e\u72b6\u6001\u3002\u8fd9\u901a\u5e38\u6d89\u53ca\u5230\u8c03\u6574\u952e\u89d2\u3001\u5316\u5b66\u952e\u957f\u5ea6\u3001\u626d\u8f6c\u89d2\u5ea6\u7b49\u3002<\/span><\/p>\n2.\u4f4d\u70b9\u51b2\u7a81\u4fee\u6b63\uff1a\u5982\u679c\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7ed3\u6784\u5b58\u5728\u4f4d\u70b9\u51b2\u7a81\uff0c\u5373\u4e8c\u8005\u4e4b\u95f4\u7684\u539f\u5b50\u4e4b\u95f4\u5b58\u5728\u7a7a\u95f4\u4e0a\u7684\u91cd\u53e0\uff0cDiscovery Studio\u4f1a\u5c1d\u8bd5\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u6216\u5f15\u5165\u6c34\u5206\u5b50\u7b49\u65b9\u5f0f\u6765\u4fee\u590d\u51b2\u7a81\u3002<\/span><\/p>\n3.\u7ed3\u679c\u8bc4\u4f30\uff1a\u7ecf\u8fc7”In situ ligand minimization”\u540e\uff0cDiscovery Studio\u4f1a\u63d0\u4f9b\u4f18\u5316\u540e\u7684\u914d\u4f53\u6784\u8c61\u548c\u80fd\u91cf\u4fe1\u606f\u3002\u8fd9\u6709\u52a9\u4e8e\u8bc4\u4f30\u914d\u4f53\u7684\u7a33\u5b9a\u6027\u548c\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\n\u4f7f\u7528”In situ ligand minimization”\u53ef\u4ee5\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\uff0c\u4f7f\u5176\u66f4\u9002\u5408\u4e0e\u86cb\u767d\u8d28\u7ed3\u5408\uff0c\u5e76\u63d0\u9ad8\u5176\u7ed3\u5408\u4eb2\u548c\u529b\u548c\u7a33\u5b9a\u6027\u3002\u8fd9\u6709\u52a9\u4e8e\u8fdb\u4e00\u6b65\u7684\u836f\u7269\u8bbe\u8ba1\u548c\u5206\u5b50\u5bf9\u63a5\u5de5\u4f5c\u3002<\/span><\/p>\n\u5c0f\u679c\u660e\u767d\u5927\u5bb6\u53ef\u80fd\u770b\u7740\u8fd9\u4e48\u4e13\u4e1a\u7684\u63cf\u8ff0\u6709\u4e9b\u5934\u6655\u773c\u82b1\uff0c\u73b0\u5728\u5c0f\u679c\u5c31\u628a\u4ed6\u4eec\u7684\u533a\u522b\u8be6\u7ec6\u5730\u5199\u5728\u8fd9\u91cc\uff1a<\/span><\/p>\n1.\u65b9\u6cd5\u539f\u7406\uff1aIn situ ligand minimization\u662f\u901a\u8fc7\u5e94\u7528\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bf9\u5355\u4e2a\u914d\u4f53\u8fdb\u884c\u4f18\u5316\uff0c\u8c03\u6574\u5176\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u5219\u4f7f\u7528\u5f15\u5bfc\u5f0f\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u6a21\u62df\u914d\u4f53\u7684\u52a8\u529b\u5b66\u884c\u4e3a\uff0c\u901a\u8fc7\u641c\u7d22\u4f4d\u6784\u8c61\u5e76\u8003\u8651\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u59ff\u548c\u6784\u8c61\u3002<\/span><\/p>\n2.\u4f18\u5316\u7b56\u7565\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u7684\u4f18\u5316\uff0c\u901a\u8fc7\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bfb\u627e\u66f4\u4f4e\u80fd\u91cf\u72b6\u6001\u7684\u6784\u8c61\u3002CDOCKER\u5219\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u8fdb\u884c\u4f18\u5316\uff0c\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\u3002<\/span><\/p>\n3.\u8003\u8651\u56e0\u7d20\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u9759\u6001\u6027\u8d28\uff0c\u5982\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u9759\u6001\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u66f4\u5173\u6ce8\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\uff0c\u8003\u8651\u914d\u4f53\u5728\u7ed3\u5408\u4f4d\u70b9\u5185\u7684\u7075\u6d3b\u6027\u548c\u52a8\u6001\u53d8\u5316\u3002<\/span><\/p>\n\u7efc\u4e0a\u6240\u8ff0\uff0cIn situ ligand minimization\u4e3b\u8981\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u8fdb\u884c\u4f18\u5316\uff0c\u800cCDOCKER\u5219\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5e76\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u3002\u4e24\u79cd\u65b9\u6cd5\u5728\u4f18\u5316\u7b56\u7565\u548c\u6240\u8003\u8651\u7684\u56e0\u7d20\u4e0a\u6709\u6240\u4e0d\u540c\uff0c\u5c0f\u4f19\u4f34\u4eec\u53ef\u6839\u636e\u9700\u6c42\u9009\u62e9\u5408\u9002\u7684\u65b9\u6cd5\u8fdb\u884c\u5206\u5b50\u5bf9\u63a5\u7684\u4f18\u5316\u5de5\u4f5c\u3002\u5c0f\u679c\u73b0\u5728\u5c31\u7ed9\u5927\u5bb6\u4e3e\u51e0\u4e2a\u4ed6\u4eec\u9002\u7528\u7684\u4f8b\u5b50\u6765\u66f4\u76f4\u89c2\u5730\u8ba9\u5927\u5bb6\u611f\u53d7\u4e00\u4e0b\uff1a<\/span> <\/span><o:page><\/o:page><\/p>\nIn situ ligand minimization\uff08\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\uff09\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/p>\n1.\u521d\u59cb\u7ed3\u6784\u4f18\u5316\uff1a\u5f53\u5df2\u6709\u4e00\u4e2a\u521d\u59cb\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u6a21\u578b\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u8fdb\u4e00\u6b65\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u6539\u5584\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\n2.\u914d\u4f53\u4fee\u9970\uff1a\u5f53\u9700\u8981\u5bf9\u5df2\u77e5\u7684\u914d\u4f53\u8fdb\u884c\u4fee\u9970\u4ee5\u83b7\u5f97\u66f4\u597d\u7684\u7ed3\u5408\u6027\u80fd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u901a\u8fc7\u8c03\u6574\u6784\u8c61\u548c\u80fd\u91cf\u6765\u8bc4\u4f30\u548c\u6539\u5584\u65b0\u7684\u914d\u4f53\u6784\u8c61\u3002<\/span><\/p>\n3.\u86cb\u767d\u8d28\u7a81\u53d8\u5206\u6790\uff1a\u5728\u7814\u7a76\u86cb\u767d\u8d28\u7a81\u53d8\u5bf9\u914d\u4f53\u7ed3\u5408\u7684\u5f71\u54cd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u6bd4\u8f83\u4e0d\u540c\u7a81\u53d8\u4f53\u7684\u914d\u4f53\u7ed3\u5408\u80fd\u529b\uff0c\u4ece\u800c\u8bc4\u4f30\u7a81\u53d8\u5bf9\u7ed3\u5408\u6027\u80fd\u7684\u5f71\u54cd\u548c\u673a\u5236\u3002<\/span><\/p>\n\u800cCDOCKER\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/p>\n1.\u9ad8\u5ea6\u67d4\u6027\u7684\u914d\u4f53\uff1a\u5f53\u914d\u4f53\u5177\u6709\u9ad8\u5ea6\u67d4\u6027\u6027\u8d28\uff0c\u6216\u8005\u5728\u7ed3\u5408\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u53d1\u751f\u663e\u8457\u7684\u6784\u8c61\u53d8\u5316\u65f6\uff0cCDOCKER\u53ef\u4ee5\u66f4\u5168\u9762\u5730\u8003\u8651\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\u548c\u7075\u6d3b\u6027\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3002<\/span><\/p>\n2.\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u5bf9\u63a5\uff1a\u5f53\u9700\u8981\u5bf9\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u8fdb\u884c\u5bf9\u63a5\u4f18\u5316\u65f6\uff0cCDOCKER\u80fd\u591f\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u591a\u4e2a\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\uff0c\u5e76\u8003\u8651\u5b83\u4eec\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span><\/p>\n3.\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\uff1a\u5728\u8fdb\u884c\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u65f6\uff0cCDOCKER\u53ef\u4ee5\u7528\u4e8e\u9884\u6d4b\u914d\u4f53\u5728\u6f5c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u4f4d\u6784\u8c61\uff0c\u8fdb\u800c\u8bc4\u4f30\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/p>\nscore ligand poses\u4e0ecalculate binding energies<\/span><\/p>\n\u5728\u5206\u5b50\u5bf9\u63a5\u7ed3\u675f\u540e\uff0c\u6211\u4eec\u9700\u8981\u5bf9\u7ed3\u679c\u8fdb\u884c\u5206\u6790\u3002\u8fd9\u91cc\u9996\u5148\u5c31\u9700\u8981\u7528\u5230scoring\u5206\u680f\u4e0b\u9762\u7684\u4e24\u4e2a\u529f\u80fd\uff1ascore ligand poses\u548ccalculate binding energies\u3002<\/span><\/p>\n1.Score Ligand Poses: \u8fd9\u4e2a\u529f\u80fd\u7528\u4e8e\u8bc4\u4f30\u5206\u5b50\u5728\u86cb\u767d\u8d28\u6fc0\u6d3b\u4f4d\u70b9\u4e2d\u7684\u4e0d\u540c\u6784\u8c61\u7684\u5f97\u5206\u6216\u8bc4\u5206\u3002\u5728\u5206\u5b50\u5bf9\u63a5\u4e4b\u540e\uff0c\u4f1a\u751f\u6210\u591a\u4e2a\u53ef\u80fd\u7684\u914d\u4f53\u6784\u8c61\uff08poses\uff09\uff0cScore Ligand Poses\u529f\u80fd\u53ef\u4ee5\u4f7f\u7528\u7279\u5b9a\u7684\u8bc4\u5206\u51fd\u6570\u5bf9\u8fd9\u4e9b\u6784\u8c61\u8fdb\u884c\u6253\u5206\u3002\u8bc4\u5206\u51fd\u6570\u901a\u5e38\u57fa\u4e8e\u914d\u4f53\u7684\u51e0\u4f55\u5f62\u72b6\u3001\u7535\u8377\u5206\u5e03\u3001\u758f\u6c34\u6027\u4ee5\u53ca\u4e0e\u86cb\u767d\u8d28\u7684\u76f8\u4e92\u4f5c\u7528\u7b49\u56e0\u7d20\u6765\u9884\u6d4b\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u3002\u6839\u636e\u5206\u6570\uff0c\u53ef\u4ee5\u9009\u62e9\u6700\u6709\u53ef\u80fd\u5177\u6709\u826f\u597d\u7ed3\u5408\u80fd\u7684\u914d\u4f53\u6784\u8c61\u8fdb\u884c\u540e\u7eed\u5206\u6790\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014576\" data-ratio=\"0.5175925925925926\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/14_kM0IUbsoQdDyOVBF05KvENugbxtFpA.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia8XDpIjFFXBW7YhNwuygZlj5pkM0IUbsoQdDyOVBF05KvENugbxtFpA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .05999755859375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014578\" data-ratio=\"0.5222222222222223\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/15_3etPpxvB3rpZD7tBW1unZuj8yCQiag.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViazhxa7Dv1xWF9O1kEfMI0QJApx3etPpxvB3rpZD7tBW1unZuj8yCQiag\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .45001220703125\" 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=\"100014577\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/16_0ibQE0UwOv7tUx1ocvTs8T6CicFJJQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViacvFcMsgIVONUPoH3TQPicA0ymdC0ibQE0UwOv7tUx1ocvTs8T6CicFJJQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .95001220703125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n2.Calculate Binding Energies: \u8fd9\u4e2a\u529f\u80fd\u7528\u4e8e\u8ba1\u7b97\u7ecf\u8fc7\u5bf9\u63a5\u548c\u9009\u62e9\u7684\u914d\u4f53\u6784\u8c61\u4e0e\u86cb\u767d\u8d28\u4e4b\u95f4\u7684\u7ed3\u5408\u81ea\u7531\u80fd\u6216\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u5b83\u53ef\u4ee5\u4f7f\u7528\u4e0d\u540c\u7684\u65b9\u6cd5\uff0c\u5982MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) \u548c MM-PBSA (Molecular Mechanics-Poisson-Boltzmann Surface Area) \u6765\u4f30\u8ba1\u7ed3\u5408\u81ea\u7531\u80fd\u3002\u8fd9\u4e9b\u65b9\u6cd5\u8003\u8651\u4e86\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u4e2d\u7684\u6eb6\u5242\u6781\u5316\u3001\u7535\u8377\u7b49\u6548\u548c\u5206\u5b50\u529b\u5b66\u7b49\u56e0\u7d20\uff0c\u4ece\u800c\u63d0\u4f9b\u7ed3\u5408\u81ea\u7531\u80fd\u7684\u4f30\u8ba1\u503c\u3002<\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014579\" data-ratio=\"0.5212962962962963\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/17_WeYyqOD78F3ibUp1kvBXsiadUrnuhg.png?resize=560%2C292\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnViaTlfnKQJRuToOw4xhKA55VIMpKOWeYyqOD78F3ibUp1kvBXsiadUrnuhg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"292 .07000732421875\" 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=\"100014583\" data-ratio=\"0.5194444444444445\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/18_bQ1Vv86biblYibCk5ib2lxAl4OJzTQ.png?resize=560%2C290\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia5498pkiacdQIedvTOsEPuCgNeQ5xbQ1Vv86biblYibCk5ib2lxAl4OJzTQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"290 .8599853515625\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n <img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014580\" data-ratio=\"0.5203703703703704\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/19_NOtJ8P7afTVxPNFjEKFPBjzq98sicA.png?resize=560%2C291\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAy6PZK5P7WHNwRiccfjmUnVia03XydDBaicBjdIT1ibpZaSVSmYcNOtJ8P7afTVxPNFjEKFPBjzq98sicA\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"1080\" height=\"291 .29998779296875\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/p>\n <o:p> <\/o:p><\/span><\/p>\n\u5206\u5b50\u5bf9\u63a5\u7684\u7ed3\u679c\u5982\u4f55\u5206\u6790\u4ee5\u53ca\u8fd9\u4e24\u4e2a\u529f\u80fd\u5177\u4f53\u5982\u4f55\u4f7f\u7528\uff0c\u5c0f\u679c\u5c06\u5728\u4e0b\u4e00\u671f\u7684\u5206\u4eab\u4e2d\u7ed9\u5927\u5bb6\u5e26\u6765\u8be6\u7ec6\u7684\u653b\u7565\uff0c\u8fd9\u91cc\u5c31\u5148\u7ed9\u5927\u5bb6\u7559\u4e00\u4e2a\u5c0f\u60ac\u5ff5\u5566~<\/span><\/p>\nDefine Interaction Site<\/span><\/p>\n\u901a\u8fc7”Define Interaction Site”\u529f\u80fd\uff0c\u6211\u4eec\u53ef\u4ee5\u5728\u86cb\u767d\u8d28\u6a21\u578b\u4e2d\u9009\u62e9\u4e00\u4e2a\u6216\u591a\u4e2a\u6b8b\u57fa\uff08\u6c28\u57fa\u9178\uff09\u5b9a\u4e49\u4e3a\u7ed3\u5408\u4f4d\u70b9\uff0c\u8fd9\u4e9b\u6b8b\u57fa\u901a\u5e38\u4f4d\u4e8e\u86cb\u767d\u8d28\u7684\u6d3b\u6027\u4f4d\u70b9\u6216\u8005\u4e0e\u914d\u4f53\u7ed3\u5408\u76f8\u5173\u7684\u533a\u57df\u3002\u7ed3\u5408\u4f4d\u70b9\u662f\u86cb\u767d\u8d28\u4e0a\u4e0e\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u533a\u57df\uff0c\u901a\u5e38\u662f\u836f\u7269\u8bbe\u8ba1\u548c\u5206\u5b50\u5bf9\u63a5\u7684\u5173\u6ce8\u70b9\u4e4b\u4e00\u3002<\/span> <\/span><o:page><\/o:page><\/p>\n\u90a3\u4e48\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u95ee\uff0c\u5b9a\u4e49\u7ed3\u5408\u4f4d\u70b9\u6709\u4ec0\u4e48\u4f5c\u7528\u5462\uff1f<\/span><\/p>\n1.\u8bc6\u522b\u5173\u952e\u6c28\u57fa\u9178\u6b8b\u57fa\uff1a\u901a\u8fc7\u5b9a\u4e49\u76f8\u4e92\u4f5c\u7528\u4f4d\u70b9\uff0c\u53ef\u4ee5\u786e\u5b9a\u4e0e\u914d\u4f53\u7ed3\u5408\u76f8\u5173\u7684\u5173\u952e\u6c28\u57fa\u9178\u6b8b\u57fa\u3002<\/span><\/p>\n2.\u9884\u6d4b\u7ed3\u5408\u4f4d\u70b9\uff1aDiscovery Studio \u53ef\u4ee5\u5229\u7528\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u7b97\u6cd5\uff0c\u6839\u636e\u86cb\u767d\u8d28\u7ed3\u6784\u548c\u914d\u4f53\u4fe1\u606f\uff0c\u9884\u6d4b\u53ef\u80fd\u7684\u7ed3\u5408\u4f4d\u70b9\u3002\u8fd9\u6709\u52a9\u4e8e\u6211\u4eec\u5728\u8bbe\u8ba1\u914d\u4f53\u6216\u8005\u836f\u7269\u65f6\u80fd\u591f\u66f4\u597d\u5730\u9009\u62e9\u5408\u9002\u7684\u7ed3\u5408\u4f4d\u70b9\u3002<\/span><\/p>\n3.\u754c\u5b9a\u7ed3\u5408\u6a21\u5f0f\uff1a\u5b9a\u4e49\u76f8\u4e92\u4f5c\u7528\u4f4d\u70b9\u540e\uff0c\u53ef\u4ee5\u4f7f\u7528 Discovery Studio 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