{"id":36417,"date":"2025-01-11T00:00:15","date_gmt":"2025-01-10T16:00:15","guid":{"rendered":"https:\/\/17aitech.com\/?p=36417"},"modified":"2025-01-11T00:00:15","modified_gmt":"2025-01-10T16:00:15","slug":"%e5%87%86%e7%a1%ae%e3%80%81%e9%ab%98%e6%95%88%e3%80%81%e7%89%a9%e7%90%86%e6%9c%89%e6%95%88%ef%bc%8c%e4%b8%ad%e7%a7%91%e5%a4%a7%e3%80%81%e5%8c%97%e5%a4%a7%e6%8f%90%e5%87%ba%e3%80%8c%e4%b8%a4%e6%ae%b5","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36417","title":{"rendered":"\u51c6\u786e\u3001\u9ad8\u6548\u3001\u7269\u7406\u6709\u6548\uff0c\u4e2d\u79d1\u5927\u3001\u5317\u5927\u63d0\u51fa\u300c\u4e24\u6bb5\u5f0f\u300d\u5206\u5b50\u5bf9\u63a5\u7edf\u4e00\u6846\u67b6DeltaDock"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-30-8\" target=\"_blank\">\u51c6\u786e\u3001\u9ad8\u6548\u3001\u7269\u7406\u6709\u6548\uff0c\u4e2d\u79d1\u5927\u3001\u5317\u5927\u63d0\u51fa\u300c\u4e24\u6bb5\u5f0f\u300d\u5206\u5b50\u5bf9\u63a5\u7edf\u4e00\u6846\u67b6DeltaDock<\/a><\/p>\n<section><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-29445925e6b422a9471edfeb8f14860b.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-29445925e6b422a9471edfeb8f14860b.png\"><\/a><\/section>\n<p>\u7f16\u8f91 | KX<\/p>\n<p>\u5206\u5b50\u5bf9\u63a5\u662f\u4e00\u79cd\u9884\u6d4b\u914d\u4f53\u7ed3\u5408\u59ff\u52bf\u7684\u6280\u672f\uff0c\u5728\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u4e2d\u5bf9\u4e8e\u7406\u89e3\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u81f3\u5173\u91cd\u8981\u3002\u6700\u8fd1\uff0c\u51e0\u4f55<mark data-id=\"01946acc-d031-4c0e-909c-f062643b7273\" data-type=\"tech_methods\">\u6df1\u5ea6\u5b66\u4e60<\/mark> (GDL) \u5bf9\u63a5\u65b9\u6cd5\uff0c\u6bd4\u4f20\u7edf\u91c7\u6837\u65b9\u6cd5\u5177\u6709\u66f4\u9ad8\u7684\u6548\u7387\u548c\u51c6\u786e\u6027\u3002<\/p>\n<p>\u7136\u800c\uff0c\u5f53\u524d\u7684\u65b9\u6cd5\u901a\u5e38\u662f\u9488\u5bf9\u7279\u5b9a\u7684\u5bf9\u63a5\u8bbe\u7f6e\u91cf\u8eab\u5b9a\u5236\u7684\uff0c\u5e76\u4e14\u4f1a\u5ffd\u7565\u86cb\u767d\u8d28\u4fa7\u94fe\u7ed3\u6784\uff0c\u96be\u4ee5\u5904\u7406\u5927\u578b\u7ed3\u5408\u53e3\u888b\uff0c\u96be\u4ee5\u9884\u6d4b\u7269\u7406\u6709\u6548\u7ed3\u6784\u3002<\/p>\n<p>\u4e3a\u6b64\uff0c\u4e2d\u56fd\u79d1\u5b66\u6280\u672f\u5927\u5b66\u548c<mark data-id=\"0fa34865-bbff-4cad-b557-49cf48b4542e\" data-type=\"institutions\">\u5317\u4eac\u5927\u5b66<\/mark>\u7684\u7814\u7a76\u56e2\u961f\uff0c\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u9896\u7684\u4e24\u9636\u6bb5\u5bf9\u63a5\u6846\u67b6 DeltaDock\uff0c\u5305\u62ec\u53e3\u888b\u9884\u6d4b\u548c\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u3002<\/p>\n<p>\u7814\u7a76\u4eba\u5458\u521b\u65b0\u5730\u5c06\u53e3\u888b\u9884\u6d4b\u4efb\u52a1\u91cd\u65b0\u5b9a\u4e49\u4e3a\u53e3\u888b-\u914d\u4f53\u5bf9\u9f50\u95ee\u9898\uff0c\u800c\u4e0d\u662f\u5728\u7b2c\u4e00\u9636\u6bb5\u76f4\u63a5\u9884\u6d4b\u3002\u7136\u540e\uff0c\u9075\u5faa\u4e86\u4e24\u7ea7\u4ece\u7c97\u5230\u7ec6\u7684\u8fed\u4ee3\u7ec6\u5316\u8fc7\u7a0b\u6765\u6267\u884c\u4f4d\u70b9\u7279\u5f02\u6027\uff08site-specific\uff09\u5bf9\u63a5\u3002\u5b9e\u9a8c\u8bc1\u660e\u4e86 DeltaDock \u7684\u5353\u8d8a\u6027\u80fd\u3002<\/p>\n<p>\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u5728\u76f2\u5bf9\u63a5\u8bbe\u7f6e\u4e2d\uff0cDeltaDock \u4e0e\u4e4b\u524d\u6700\u5148\u8fdb\u7684 GDL \u6a21\u578b\u76f8\u6bd4\uff0c\u5bf9\u63a5\u6210\u529f\u7387\u76f8\u5bf9\u63d0\u9ad8\u4e86 31%\u3002\u8003\u8651\u5230\u7269\u7406\u6709\u6548\u6027\uff0c\u8fd9\u4e00\u6539\u8fdb\u5728 PoseBusters <mark data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\" data-type=\"concepts\">\u57fa\u51c6<\/mark>\u4e0a\u589e\u52a0\u5230\u5927\u7ea6 300%\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 10 \u6708 15 \u65e5\u53d1\u5e03\u5728\u9884\u5370\u5e73\u53f0 <em>arXiv<\/em> \u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-bf4878c70a0f19425a08801c6c5a240c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-bf4878c70a0f19425a08801c6c5a240c.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/arxiv.org\/abs\/2410.11224<\/em><\/section>\n<p>\u51e0\u4f55<mark data-id=\"01946acc-d031-4c0e-909c-f062643b7273\" data-type=\"tech_methods\">\u6df1\u5ea6\u5b66\u4e60<\/mark> (GDL) \u4f5c\u4e3a\u4e00\u79cd\u521b\u65b0\u3001\u6709\u524d\u666f\u7684\u5206\u5b50\u5bf9\u63a5\u8303\u5f0f\uff0c\u7528\u4e8e\u9884\u6d4b\u548c\u4e86\u89e3\u9776\u86cb\u767d\u4e0e\u836f\u7269\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5bf9\u4e8e<mark data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\" data-type=\"tech_tasks\">\u836f\u7269\u53d1\u73b0<\/mark>\u81f3\u5173\u91cd\u8981\u3002GDL \u65b9\u6cd5\u4f18\u4e8e\u4f20\u7edf\u65b9\u6cd5\uff0c\u5728\u7ed3\u5408\u59ff\u52bf\u9884\u6d4b\u7684\u51c6\u786e\u6027\u548c\u63a8\u7406\u6548\u7387\u65b9\u9762\u5747\u6709\u6240\u63d0\u9ad8\u3002<\/p>\n<p>\u6839\u636e\u662f\u5426\u7ed9\u51fa\u5148\u524d\u7684\u53e3\u888b\uff0c\u5206\u5b50\u5bf9\u63a5\u53ef\u5206\u4e3a\u76f2\u5bf9\u63a5\u548c\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u3002\u4f20\u7edf\u91c7\u6837\u65b9\u6cd5\u80fd\u591f\u719f\u7ec3\u5730\u5e94\u5bf9\u8fd9\u4e24\u79cd\u60c5\u51b5\uff0c\u4e3b\u8981\u533a\u522b\u5728\u4e8e\u5b83\u4eec\u63a2\u7d22\u7684\u641c\u7d22\u7a7a\u95f4\u8303\u56f4\u3002\u76f8\u6bd4\u4e4b\u4e0b\uff0cGDL \u65b9\u6cd5\u901a\u5e38\u4e13\u6ce8\u4e8e\u5176\u4e2d\u4e00\u79cd\uff0c\u5b58\u5728\u4e00\u5b9a\u5c40\u9650\u6027\u3002<\/p>\n<p>\u5bf9\u4e8e\u76f2\u5bf9\u63a5\u65b9\u6cd5\uff0cGDL \u65b9\u6cd5\u5ffd\u7565\u4e86\u7ec6\u7c92\u5ea6\u7684\u86cb\u767d\u8d28\u4fa7\u94fe\u7ed3\u6784\u3002\u5bf9\u4e8e\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u65b9\u6cd5\uff0c\u5f53\u5904\u7406\u5927\u4e8e\u9884\u5b9a cutoff \u00a0\u7684\u53e3\u888b\uff0c\u6216\u9700\u8981\u6a21\u62df\u5e7f\u6cdb\u7684\u53e3\u888b\u5468\u56f4\u7ed3\u6784\u4ee5\u8003\u8651\u957f\u8ddd\u79bb\u76f8\u4e92\u4f5c\u7528\u65f6\uff0c\u8fd9\u4e9b\u65b9\u6cd5\u7684\u6027\u80fd\u4f1a\u663e\u8457\u4e0b\u964d\uff0c\u5bf9\u8ba1\u7b97\u8d44\u6e90\u7684\u9700\u6c42\u4e5f\u4f1a\u663e\u8457\u589e\u52a0\u3002\u6b64\u5916\uff0c\u7531\u4e8e\u7f3a\u4e4f\u5f52\u7eb3\u504f\u5dee\uff0cGDL \u65b9\u6cd5\u8fd8\u4f1a\u4ea7\u751f\u4e0d\u5207\u5b9e\u9645\u7684\u5bf9\u63a5\u59ff\u52bf\u3002<\/p>\n<div id=\"ez-toc-container\" class=\"ez-toc-v2_0_78 ez-toc-wrap-left-text counter-hierarchy ez-toc-counter ez-toc-light-blue ez-toc-container-direction\">\n<div class=\"ez-toc-title-container\">\n<p class=\"ez-toc-title\" style=\"cursor:inherit\">\u6587\u7ae0\u76ee\u5f55<\/p>\n<span class=\"ez-toc-title-toggle\"><a href=\"#\" class=\"ez-toc-pull-right ez-toc-btn ez-toc-btn-xs ez-toc-btn-default ez-toc-toggle\" aria-label=\"Toggle Table of Content\"><span class=\"ez-toc-js-icon-con\"><span class=\"\"><span class=\"eztoc-hide\" style=\"display:none;\">Toggle<\/span><span class=\"ez-toc-icon-toggle-span\"><svg style=\"fill: #999;color:#999\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" class=\"list-377408\" width=\"20px\" height=\"20px\" viewBox=\"0 0 24 24\" fill=\"none\"><path d=\"M6 6H4v2h2V6zm14 0H8v2h12V6zM4 11h2v2H4v-2zm16 0H8v2h12v-2zM4 16h2v2H4v-2zm16 0H8v2h12v-2z\" fill=\"currentColor\"><\/path><\/svg><svg style=\"fill: #999;color:#999\" class=\"arrow-unsorted-368013\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"10px\" height=\"10px\" viewBox=\"0 0 24 24\" version=\"1.2\" baseProfile=\"tiny\"><path d=\"M18.2 9.3l-6.2-6.3-6.2 6.3c-.2.2-.3.4-.3.7s.1.5.3.7c.2.2.4.3.7.3h11c.3 0 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href=\"https:\/\/17aitech.com\/?p=36417\/#%E7%9B%B2%E5%AF%B9%E6%8E%A5\" >\u76f2\u5bf9\u63a5<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-4\" href=\"https:\/\/17aitech.com\/?p=36417\/#%E4%BD%8D%E7%82%B9%E7%89%B9%E5%BC%82%E6%80%A7%E5%AF%B9%E6%8E%A5\" >\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-5\" href=\"https:\/\/17aitech.com\/?p=36417\/#%E6%B3%9B%E5%8C%96%E8%83%BD%E5%8A%9B%E8%AF%84%E4%BC%B0\" >\u6cdb\u5316\u80fd\u529b\u8bc4\u4f30<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-6\" href=\"https:\/\/17aitech.com\/?p=36417\/#Pose_%E6%9C%89%E6%95%88%E6%80%A7%E8%AF%84%E4%BC%B0\" >Pose \u6709\u6548\u6027\u8bc4\u4f30<\/a><\/li><\/ul><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"%E7%BB%9F%E4%B8%80%E7%9A%84_GDL_%E6%A1%86%E6%9E%B6%EF%BC%9ADeltaDock\"><\/span><strong>\u7edf\u4e00\u7684 GDL \u6846\u67b6\uff1aDeltaDock<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u4e3a\u4e86\u89e3\u51b3\u4ee5\u4e0a\u95ee\u9898\uff0c\u4e2d\u56fd\u79d1\u5927\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u4e2a\u7edf\u4e00\u7684 GDL \u6846\u67b6 DeltaDock\uff0c\u7528\u4e8e\u51c6\u786e\u3001\u9ad8\u6548\u4e14\u7269\u7406\u6709\u6548\u7684\u5bf9\u63a5\u3002DeltaDock \u662f\u4e00\u4e2a\u4e24\u9636\u6bb5\u6846\u67b6\uff0c\u7531\u53e3\u888b\u9884\u6d4b\u9636\u6bb5\u548c\u4f4d\u70b9\u7279\u5b9a\u5bf9\u63a5\u9636\u6bb5\u7ec4\u6210\u3002<\/p>\n<p>\u300cDelta\u300d\u7684\u610f\u601d\u662f\uff0c\u901a\u8fc7\u5728\u7b2c\u4e8c\u5bf9\u63a5\u9636\u6bb5\u8fed\u4ee3\u7ec6\u5316\u8f93\u5165\u7ed3\u6784\u6765\u9884\u6d4b\u6700\u4f73\u59ff\u52bf\u3002\u7b2c\u4e00\u4e2a\u53e3\u888b\u9884\u6d4b\u9636\u6bb5\u4e13\u95e8\u7528\u4e8e\u76f2\u5bf9\u63a5\uff0c\u901a\u8fc7\u65b0\u9896\u7684\u5bf9\u6bd4\u53e3\u888b\u914d\u4f53\u5bf9\u9f50\u6a21\u5757\u00a0CPLA\u00a0\u4ece\u4e00\u7ec4\u5019\u9009\u4e2d\u8bc6\u522b\u51fa\u4e00\u4e2a\u7ed3\u5408\u53e3\u888b\u3002\u7136\u540e\u5728\u7b2c\u4e8c\u9636\u6bb5\uff0c\u5728 CPLA \u9884\u5b9a\u4e49\u6216\u9009\u62e9\u7684\u53e3\u888b\u5185\uff0c\u5728\u53cc\u5c42\u7c97\u5230\u7ec6\u8fed\u4ee3\u7ec6\u5316\u6a21\u5757 Bi-EGMN \u4e2d\u9884\u6d4b\u7ed3\u5408\u7ed3\u6784\u3002<\/p>\n<p>\u8be5\u6a21\u5757\u4f18\u5148\u8003\u8651\u5927\u5916\u6846\u8986\u76d6\u7684\u6b8b\u57fa\u7ea7\u7ed3\u6784\uff0c\u4ee5\u8fdb\u884c\u59ff\u52bf\u5b9a\u4f4d\u548c\u7c97\u7565\u7ed3\u6784\u9884\u6d4b\u3002\u800c\u539f\u5b50\u7ea7\u7ed3\u6784\u4f4d\u4e8e\u7c97\u7565\u7ed3\u6784\u76f8\u5bf9\u8f83\u5c0f\u534a\u5f84\u8303\u56f4\u5185\uff0c\u53ef\u8fdb\u884c\u66f4\u7cbe\u786e\u7684\u9884\u6d4b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-cb359bcc2d51c8a5f15e03d173a10e9c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-cb359bcc2d51c8a5f15e03d173a10e9c.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u767d\u8272\u8868\u9762\u8868\u793a SARS-CoV-2 \u7684\u4e3b\u8981\u86cb\u767d\u9176\u3002\u7c89\u8272\u3001\u84dd\u8272\u548c\u7ea2\u8272\u7684\u914d\u4f53\u7ed3\u6784\u5206\u522b\u5bf9\u5e94\u4e8e PDB 5RGY\u30017AQJ \u548c 7JU7\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u5177\u4f53\u6765\u8bf4\uff0c\u8be5\u6a21\u5757\u7ed3\u5408\u4e86 (i) GPU \u52a0\u901f\u7684\u59ff\u52bf\u91c7\u6837\u7b97\u6cd5\uff0c\u53ef\u751f\u6210\u9ad8\u8d28\u91cf\u7684\u521d\u59cb\u7ed3\u6784\uff0c(ii) \u8bad\u7ec3\u76ee\u6807\uff0c\u5bf9\u7a7a\u95f4\u51b2\u7a81\u548c\u914d\u4f53\u79fb\u52a8\u6027\u65bd\u52a0\u60e9\u7f5a\uff0c\u4ee5\u53ca (iii) \u5feb\u901f\u540e\u5904\u7406\u6b65\u9aa4\uff0c\u5305\u62ec\u626d\u8f6c\u5bf9\u9f50\u548c\u80fd\u91cf\u6700\u5c0f\u5316\u7ed3\u6784\u6821\u6b63\u3002<\/p>\n<p>\u4e3a\u4e86\u9002\u5e94\u4e24\u79cd\u4e0d\u540c\u7684\u5bf9\u63a5\u8bbe\u7f6e\uff0cDeltaDock \u4e13\u95e8\u8bbe\u8ba1\u4e3a\u4e24\u9636\u6bb5\u6846\u67b6\uff0c\u800c\u4e0d\u662f\u7aef\u5230\u7aef\u6846\u67b6\u3002\u7279\u522b\u662f\uff0c\u53e3\u888b-\u914d\u4f53\u5bf9\u9f50\u6a21\u5757\u7684\u7075\u611f\u6765\u81ea\u4e0b\u56fe\u6240\u793a\u7684\u89c2\u5bdf\u7ed3\u679c\u3002\u73b0\u6709\u7684\u53e3\u888b\u9884\u6d4b\u65b9\u6cd5\u901a\u5e38\u53ea\u80fd\u5b9e\u73b0 70%-80% \u7684\u53ec\u56de\u7387\u3002\u4f46\u662f\uff0c\u5f53\u7ed3\u5408\u591a\u79cd\u65b9\u6cd5\u9884\u6d4b\u7684\u6240\u6709\u53ef\u80fd\u53e3\u888b\u65f6\uff0c\u8be5\u53ec\u56de\u7387\u53ef\u8fbe\u5230\u8fd1 95%\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-1fe70780c18690d60e5a26f7832e0e1c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-1fe70780c18690d60e5a26f7832e0e1c.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u4e0d\u540c\u53e3\u888b\u9884\u6d4b\u65b9\u6cd5\u5728 PDBbind \u6d4b\u8bd5\u96c6\u4e0a\u7684\u8868\u73b0\u3002\u901a\u8fc7\u6574\u5408\u5404\u79cd\u65b9\u6cd5\u9884\u6d4b\u7684\u53e3\u888b\uff0c\u547d\u4e2d\u7387\u663e\u8457\u63d0\u9ad8\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u6839\u636e\u8fd9\u4e00\u7ed3\u679c\uff0c\u7814\u7a76\u4eba\u5458\u5c06\u91cd\u70b9\u4ece\u8bbe\u8ba1\u8d8a\u6765\u8d8a\u5f3a\u5927\u7684\u53e3\u888b\u9884\u6d4b\u6a21\u578b\u8f6c\u79fb\u5230\u5f00\u53d1\u4ece\u9884\u6d4b\u53e3\u888b\u96c6\u5408\u4e2d\u6709\u6548\u9009\u62e9\u5019\u9009\u53e3\u888b\u7684\u7b56\u7565\u3002\u56e0\u6b64\uff0c\u53e3\u888b\u9884\u6d4b\u4efb\u52a1\u88ab\u521b\u65b0\u5730\u91cd\u65b0\u5b9a\u4e49\u4e3a\u53e3\u888b-\u914d\u4f53\u5bf9\u9f50\u95ee\u9898\u3002<\/p>\n<p>\u5bf9\u4e8e\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u9636\u6bb5\uff0c\u5173\u952e\u601d\u60f3\u662f\u51c6\u786e\u9884\u6d4b\u53ef\u9760\u7684\u59ff\u6001\u3002\u57fa\u4e8e\u6240\u63d0\u51fa\u7684\u53cc\u5c42\u8fed\u4ee3\u7ec6\u5316\u6a21\u578b\uff0c\u8fd8\u5f15\u5165\u4e86\u4e0a\u9762\u4ecb\u7ecd\u7684\u51e0\u4e2a\u7ec4\u4ef6\u3002\u5176\u4e2d\uff0c\u91c7\u7528\u59ff\u6001\u91c7\u6837\u7b97\u6cd5\u8fdb\u884c\u7ed3\u6784\u521d\u59cb\u5316\u3002\u53e6\u5916\u4e24\u4e2a\u7ec4\u4ef6\uff0c\u5373\u57fa\u4e8e\u7269\u7406\u4fe1\u606f\u7684\u8bad\u7ec3\u5bf9\u8c61\u548c\u5feb\u901f\u7ed3\u6784\u6821\u6b63\u6b65\u9aa4\uff0c\u7528\u4e8e\u786e\u4fdd\u7269\u7406\u6709\u6548\u6027\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-f29a25db6d189833f3b8110b0bb4fc7c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-f29a25db6d189833f3b8110b0bb4fc7c.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aDeltaDock \u4e24\u4e2a\u6a21\u5757\u7684\u6982\u89c8\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<h1><span class=\"ez-toc-section\" id=\"%E5%87%86%E7%A1%AE%E3%80%81%E9%AB%98%E6%95%88%E3%80%81%E9%80%9A%E7%94%A8%E3%80%81%E7%89%A9%E7%90%86%E6%9C%89%E6%95%88\"><\/span><strong>\u51c6\u786e\u3001\u9ad8\u6548\u3001\u901a\u7528\u3001\u7269\u7406\u6709\u6548<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u4e3a\u4e86\u8bc1\u660e DeltaDock \u7684\u6709\u6548\u6027\uff0c\u7814\u7a76\u4eba\u5458\u8fdb\u884c\u4e86\u5168\u9762\u7684\u5b9e\u9a8c\u6765\u8bc4\u4f30\u5176\u9884\u6d4b\u51c6\u786e\u6027\u3001\u6548\u7387\u3001\u901a\u7528\u6027\u4ee5\u53ca\u9884\u6d4b\u7269\u7406\u6709\u6548\u7ed3\u5408\u59ff\u52bf\u7684\u80fd\u529b\u3002<\/p>\n<h2><span class=\"ez-toc-section\" id=\"%E7%9B%B2%E5%AF%B9%E6%8E%A5\"><\/span><strong>\u76f2\u5bf9\u63a5<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u7814\u7a76\u4eba\u5458\u9996\u5148\u8bc4\u4f30\u4e86 DeltaDock \u5728 PDBbind \u6570\u636e\u96c6\u4e0a\u7684\u7efc\u5408\u6027\u80fd\uff0c\u5305\u62ec\u76f2\u5bf9\u63a5\u548c\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u8bbe\u7f6e\u3002<\/p>\n<p>\u5982\u8868 1 \u6240\u793a\uff0cDeltaDock \u7684\u8868\u73b0\u4f18\u4e8e\u6240\u6709\u57fa\u7ebf\u65b9\u6cd5\u3002\u5177\u4f53\u800c\u8a00\uff0cDeltaDock \u7684\u6210\u529f\u7387\u9ad8\u8fbe 47.4%\uff08RMSD &lt; 2.0 \u00c5\uff09\uff0c\u8d85\u8fc7\u4e86\u4e4b\u524d\u7684 SOTA GDL \u65b9\u6cd5 DiffDock\uff08\u6210\u529f\u7387\u4e3a 36.0%\uff09\u3002<\/p>\n<p>\u4e0e PDBbind \u6d4b\u8bd5\u96c6\u4e2d\u8868\u73b0\u6700\u4f73\u7684\u57fa\u4e8e\u91c7\u6837\u7684\u65b9\u6cd5 DSDP \u76f8\u6bd4\uff0cDeltaDock \u5728\u6240\u6709\u6307\u6807\u4e0a\u4ecd\u7136\u8868\u73b0\u51fa\u8272\u3002<\/p>\n<p>\u9664\u4e86\u51c6\u786e\u6027\u4e4b\u5916\uff0cDeltaDock \u540c\u65f6\u4fdd\u6301\u4e86\u5353\u8d8a\u7684\u8ba1\u7b97\u6548\u7387\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-eb47e4d5bcbff31265672cbc3c0e92d5.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-eb47e4d5bcbff31265672cbc3c0e92d5.png\"><\/a><\/p>\n<h2><span class=\"ez-toc-section\" id=\"%E4%BD%8D%E7%82%B9%E7%89%B9%E5%BC%82%E6%80%A7%E5%AF%B9%E6%8E%A5\"><\/span><strong>\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u5927\u591a\u6570\u73b0\u6709\u7684 GDL \u65b9\u6cd5\uff08\u4f8b\u5982 DiffDock \u548c EquiBind\uff09\u4e3b\u8981\u9488\u5bf9\u76f2\u5bf9\u63a5\u573a\u666f\u800c\u8bbe\u8ba1\uff0c\u672c\u8eab\u5e76\u4e0d\u9002\u5408\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u4efb\u52a1\u3002\u7136\u800c\uff0cDeltaDock \u65e0\u7f1d\u96c6\u6210\u4e86\u76f2\u5bf9\u63a5\u548c\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u8bbe\u7f6e\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u53e3\u888b\u662f\u76f4\u63a5\u63d0\u4f9b\u7684\uff0c\u65e0\u9700\u901a\u8fc7 CPLA \u9009\u62e9\u53e3\u888b\u3002<\/p>\n<p>\u4e0b\u56fe\u4e3a DeltaDock \u5728\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u4e2d\u7684\u8868\u73b0\u3002\u5f53\u63d0\u4f9b\u9884\u5b9a\u4e49\u7684\u7ed3\u5408\u4f4d\u70b9\u65f6\uff0c\u4f20\u7edf\u91c7\u6837\u65b9\u6cd5\u7684\u7ed3\u679c\u4f1a\u663e\u8457\u6539\u5584\u3002\u4f8b\u5982\uff0cVINA \u7684\u5bf9\u63a5\u6210\u529f\u7387\u4ece 10.3% \u4e0a\u5347\u5230 45.0%\u3002\u5c3d\u7ba1\u6709\u8fd9\u79cd\u589e\u5f3a\uff0cDeltaDock \u4ecd\u59cb\u7ec8\u8d85\u8d8a\u6240\u6709\u57fa\u7ebf\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-9689304f00a73851d40b589f8db7d309.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-9689304f00a73851d40b589f8db7d309.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u4f4d\u70b9\u7279\u5f02\u6027\u5bf9\u63a5\u6027\u80fd\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u4ece\u4ee5\u4e0a\u7ed3\u679c\u53ef\u4ee5\u770b\u51fa\uff0cDeltaDock \u5728\u76f2\u5bf9\u63a5\u548c\u7279\u5f02\u6027\u5bf9\u63a5\u573a\u666f\u4e2d\u90fd\u8868\u73b0\u51fa\u4e86\u4f18\u5f02\u7684\u6027\u80fd\uff0c\u8bc1\u660e\u4e86\u5176\u5728\u5904\u7406\u4e0d\u540c\u5bf9\u63a5\u8bbe\u7f6e\u65f6\u7684\u591a\u529f\u80fd\u6027\u548c\u7a33\u5065\u6027\u3002<\/p>\n<h2><span class=\"ez-toc-section\" id=\"%E6%B3%9B%E5%8C%96%E8%83%BD%E5%8A%9B%E8%AF%84%E4%BC%B0\"><\/span><strong>\u6cdb\u5316\u80fd\u529b\u8bc4\u4f30<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u4ece\u5386\u53f2\u4e0a\u770b\uff0cGDL \u5bf9\u63a5\u65b9\u6cd5\u6cdb\u5316\u80fd\u529b\u6709\u9650\u3002\u5982\u8868 1 \u6240\u793a\uff0cPDBbind \u6d4b\u8bd5\u7684\u672a\u89c1\u96c6\u4e0a\u6240\u6709\u65b9\u6cd5\u7684\u5bf9\u63a5\u6210\u529f\u7387\u901a\u5e38\u4f4e\u4e8e\u5b8c\u6574 PDBbind \u6d4b\u8bd5\u96c6\u4e0a\u7684\u5bf9\u63a5\u6210\u529f\u7387\u3002<\/p>\n<p>\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0cTANKBind \u548c SOTA GDL \u65b9\u6cd5 DiffDock \u7684\u6027\u80fd\u4e0b\u964d\u4e86 14.1% \u548c 18.8%\u3002\u8fd9\u4e00\u7ed3\u679c\u8868\u660e\uff0c\u672a\u89c1\u6d4b\u8bd5\u96c6\u6bd4\u6574\u4e2a\u6d4b\u8bd5\u96c6\u66f4\u5177\u6311\u6218\u6027\u3002<\/p>\n<p>\u7136\u800c\uff0cDeltaDock \u8868\u73b0\u51fa\u4e86\u5177\u6709\u7ade\u4e89\u529b\u7684\u6027\u80fd\uff0c\u5bf9\u63a5\u6210\u529f\u7387\u8fbe\u5230\u4e86 40.8%\u3002\u4e0e\u672a\u89c1\u6d4b\u8bd5\u96c6\u4e0a\u8868\u73b0\u6700\u597d\u7684 GDL \u57fa\u7ebf FABind \u76f8\u6bd4\uff0cDeltaDock \u5728\u5bf9\u63a5\u6210\u529f\u7387\u65b9\u9762\u663e\u8457\u8d85\u8d8a\u4e86\u5b83 20.1%\u3002<\/p>\n<h2><span class=\"ez-toc-section\" id=\"Pose_%E6%9C%89%E6%95%88%E6%80%A7%E8%AF%84%E4%BC%B0\"><\/span><strong>Pose \u6709\u6548\u6027\u8bc4\u4f30<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u7814\u7a76\u4eba\u5458\u8fdb\u4e00\u6b65\u7814\u7a76\u4e86 DeltaDock \u9884\u6d4b\u7269\u7406\u6709\u6548\u7ed3\u6784\u7684\u80fd\u529b\uff0c\u65b9\u6cd5\u662f\u91c7\u7528 Buttenschoen \u7b49\u4eba\u8bbe\u8ba1\u7684 PoseBusters \u6d4b\u8bd5\u5957\u4ef6\u3002\u9664\u4e86\u9884\u6d4b\u59ff\u52bf\u4e0e\u771f\u5b9e\u59ff\u52bf\u4e4b\u95f4\u7684 RMSD \u4e4b\u5916\uff0c\u6d4b\u8bd5\u5957\u4ef6\u8fd8\u5305\u542b 18 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