{"id":35571,"date":"2024-12-27T13:00:03","date_gmt":"2024-12-27T05:00:03","guid":{"rendered":"https:\/\/17aitech.com\/?p=35571"},"modified":"2024-12-27T13:00:03","modified_gmt":"2024-12-27T05:00:03","slug":"%e7%ad%9b%e9%80%89%e6%95%b0%e5%8d%81%e4%ba%bf%e5%8c%96%e5%90%88%e7%89%a9%e5%ba%93%ef%bc%8c%e5%8d%8e%e7%9b%9b%e9%a1%bf%e5%a4%a7%e5%ad%a6%e8%8d%af%e7%89%a9ai%e8%99%9a%e6%8b%9f%e7%ad%9b%e9%80%89%e5%b9%b3","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35571","title":{"rendered":"\u7b5b\u9009\u6570\u5341\u4ebf\u5316\u5408\u7269\u5e93\uff0c\u534e\u76db\u987f\u5927\u5b66\u836f\u7269AI\u865a\u62df\u7b5b\u9009\u5e73\u53f0\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-09-12-9\" target=\"_blank\">\u7b5b\u9009\u6570\u5341\u4ebf\u5316\u5408\u7269\u5e93\uff0c\u534e\u76db\u987f\u5927\u5b66\u836f\u7269AI\u865a\u62df\u7b5b\u9009\u5e73\u53f0\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-c08d2eac08147e72b0f8044e184944c5.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-c08d2eac08147e72b0f8044e184944c5.png\"><\/a><\/p>\n<p>\u7f16\u8f91 | KX<\/p>\n<p>\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u5728<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u4e2d\u53d1\u6325\u7740\u91cd\u8981\u4f5c\u7528\uff0c\u79d1\u5b66\u5bb6\u5bf9\u6570\u5341\u4ebf\u79cd\u5316\u5408\u7269\u5e93\u7684\u7b5b\u9009\u8d8a\u6765\u8d8a\u611f\u5174\u8da3\u3002<\/p>\n<p>\u4f46\u53ea\u6709\u5c11\u6570\u7684\u7b5b\u9009\u53d6\u5f97\u6210\u529f\uff0c\u6b64\u5916\uff0c\u5bf9\u4e8e\u57fa\u4e8e\u7269\u7406\u7684\u5bf9\u63a5\u65b9\u6cd5\u800c\u8a00\uff0c\u5bf9\u6574\u4e2a\u8d85\u5927\u578b\u5e93\u8fdb\u884c\u865a\u62df\u7b5b\u9009\u8017\u65f6\u4e14\u6210\u672c\u9ad8\u6602\u3002<\/p>\n<p>\u57fa\u4e8e\u6b64\uff0c\u534e\u76db\u987f\u5927\u5b66\u7814\u7a76\u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u79cd\u9ad8\u5ea6\u51c6\u786e\u7684\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5 RosettaVS\uff0c\u7528\u4e8e\u9884\u6d4b\u5bf9\u63a5\u59ff\u52bf\u548c\u7ed3\u5408\u4eb2\u548c\u529b\u3002<\/p>\n<p>RosettaVS \u5728\u5e7f\u6cdb\u7684<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u4e2d\u4f18\u4e8e\u5176\u4ed6\u6700\u5148\u8fdb\u7684\u65b9\u6cd5\u3002\u7814\u7a76\u4eba\u5458\u5c06\u5176\u6574\u5408\u5230\u4e00\u4e2a\u65b0\u7684\u5f00\u6e90 AI \u52a0\u901f\u865a\u62df\u7b5b\u9009\u5e73\u53f0\u4e2d\uff0c\u7528\u4e8e<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u3002<\/p>\n<p>\u5229\u7528\u8fd9\u4e2a\u5e73\u53f0\uff0c\u9488\u5bf9\u4e24\u4e2a\u4e0d\u76f8\u5173\u7684\u9776\u6807\uff0c\u5373\u6cdb\u7d20\u8fde\u63a5\u9176\u9776\u6807 KLHDC2 \u548c\u4eba\u7c7b\u7535\u538b\u95e8\u63a7\u94a0\u901a\u9053 NaV1.7\uff0c\u7b5b\u9009\u4e86\u6570\u5341\u4ebf\u79cd\u5316\u5408\u7269\u5e93\u3002\u5bf9\u4e8e\u8fd9\u4e24\u4e2a\u9776\u6807\uff0c\u7814\u7a76\u90fd\u53d1\u73b0\u4e86\u547d\u4e2d\u5316\u5408\u7269\uff0c\u6240\u6709\u5316\u5408\u7269\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u5747\u4e3a\u4e2a\u4f4d\u6570\u5fae\u6469\u5c14\u3002\u4e24\u79cd\u60c5\u51b5\u4e0b\u7684\u7b5b\u9009\u90fd\u5728\u4e0d\u5230\u4e03\u5929\u5185\u5b8c\u6210\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>An artificial intelligence accelerated virtual screening platform for drug discovery<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 9 \u6708 5 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Communications<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-0930d8732465447415294355ae8449ee.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-0930d8732465447415294355ae8449ee.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s41467-024-52061-7<\/em><\/section>\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\" 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>\u865a\u62df\u7b5b\u9009\u7528\u4e8e\u836f\u7269\u53d1\u73b0<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-2\" href=\"https:\/\/17aitech.com\/?p=35571\/#AI_%E5%8A%A0%E9%80%9F%E8%99%9A%E6%8B%9F%E7%AD%9B%E9%80%89%E5%B9%B3%E5%8F%B0\" >AI \u52a0\u901f\u865a\u62df\u7b5b\u9009\u5e73\u53f0<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-3\" href=\"https:\/\/17aitech.com\/?p=35571\/#RosettaVS_%E5%9C%A8%E8%99%9A%E6%8B%9F%E7%AD%9B%E9%80%89%E5%9F%BA%E5%87%86%E4%B8%8A%E8%A1%A8%E7%8E%B0%E5%87%BA%E8%89%B2\" >RosettaVS \u5728\u865a\u62df\u7b5b\u9009\u57fa\u51c6\u4e0a\u8868\u73b0\u51fa\u8272<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-4\" href=\"https:\/\/17aitech.com\/?p=35571\/#%E5%85%88%E5%AF%BC%E5%8C%96%E5%90%88%E7%89%A9%E5%8F%91%E7%8E%B0\" >\u5148\u5bfc\u5316\u5408\u7269\u53d1\u73b0<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-5\" href=\"https:\/\/17aitech.com\/?p=35571\/#%E5%8F%AF%E8%BF%9B%E4%B8%80%E6%AD%A5%E6%94%B9%E8%BF%9B\" >\u53ef\u8fdb\u4e00\u6b65\u6539\u8fdb<\/a><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"%E8%99%9A%E6%8B%9F%E7%AD%9B%E9%80%89%E7%94%A8%E4%BA%8E%E8%8D%AF%E7%89%A9%E5%8F%91%E7%8E%B0\"><\/span><strong>\u865a\u62df\u7b5b\u9009\u7528\u4e8e<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark><\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u662f\u65e9\u671f<mark data-type=\"tech_tasks\" data-id=\"f0592cde-aa36-49b1-b02a-8ceb6e5c1da0\">\u836f\u7269\u53d1\u73b0<\/mark>\u7684\u5173\u952e\u5de5\u5177\uff0c\u968f\u7740\u5305\u542b\u6570\u5341\u4ebf\u79cd\u5316\u5408\u7269\u7684\u5316\u5b66\u5e93\u7684\u51fa\u73b0\uff0c\u79d1\u5b66\u5bb6\u5bf9\u7b5b\u9009\u5e7f\u9614\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u4ece\u800c\u53d1\u73b0\u5148\u5bfc\u5316\u5408\u7269\u7684\u5174\u8da3\u65e5\u76ca\u6d53\u539a\u3002<\/p>\n<p>\u7136\u800c\uff0c\u865a\u62df\u7b5b\u9009\u7684\u6210\u529f\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d6\u51b3\u4e8e\u8ba1\u7b97\u5bf9\u63a5\u9884\u6d4b\u7684\u7ed3\u5408\u59ff\u52bf\uff08pose\uff09\u548c\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u51c6\u786e\u6027\u3002<\/p>\n<p>\u8fd1\u5e74\u6765\uff0c\u5df2\u6709\u8bb8\u591a\u6280\u672f\u7528\u4e8e\u8d85\u5927\u578b\u5e93\u865a\u62df\u7b5b\u9009\uff0c\u5305\u62ec\u5f00\u53d1\u53ef\u6269\u5c55\u7684\u865a\u62df\u7b5b\u9009\u5e73\u53f0\uff0c\u5728\u9ad8\u6027\u80fd\u8ba1\u7b97\u96c6\u7fa4\uff08HPC\uff09\u4e0a\u5e76\u884c\u5bf9\u63a5\u8fd0\u884c\u3001<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u5f15\u5bfc\u7684\u5316\u5b66\u7a7a\u95f4\u63a2\u7d22\u3001\u57fa\u4e8e\u5206\u5c42\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u548c GPU \u52a0\u901f\u7684\u914d\u4f53\u5bf9\u63a5\u7b49\u3002<\/p>\n<p>\u7136\u800c\uff0c\u4f7f\u7528\u4e0a\u8ff0\u6280\u672f\u8fdb\u884c\u865a\u62df\u7b5b\u9009\u7814\u7a76\u7684\u6210\u529f\uff0c\u53d6\u51b3\u4e8e\u7528\u4e8e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u7ed3\u6784\u7684\u914d\u4f53\u5bf9\u63a5\u7a0b\u5e8f\u7684\u51c6\u786e\u6027\uff0c\u4ee5\u53ca\u533a\u5206\u548c\u4f18\u5148\u8003\u8651\u771f\u6b63\u7684\u7ed3\u5408\u7269\u548c\u975e\u7ed3\u5408\u7269\u3002<\/p>\n<p>\u5728\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u65e8\u5728\u5f00\u53d1\u4e00\u79cd\u300c\u6700\u5148\u8fdb\u7684\u300d\uff08SOTA\uff09\u57fa\u4e8e\u7269\u7406\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5\u548c\u4e00\u4e2a\u5f00\u6e90\u865a\u62df\u7b5b\u9009\u5e73\u53f0\uff0c\u80fd\u591f\u7a33\u5065\u9ad8\u6548\u5730\u7b5b\u9009\u6570\u5341\u4ebf\u79cd\u5316\u5408\u7269\u5e93\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"AI_%E5%8A%A0%E9%80%9F%E8%99%9A%E6%8B%9F%E7%AD%9B%E9%80%89%E5%B9%B3%E5%8F%B0\"><\/span><strong>AI \u52a0\u901f\u865a\u62df\u7b5b\u9009\u5e73\u53f0<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u8be5\u56e2\u961f\u6b64\u524d\u5f00\u53d1\u7684 Rosetta GALigandDock \u662f\u4e00\u79cd\u914d\u4f53\u5bf9\u63a5\u65b9\u6cd5\uff0c\u5b83\u4f7f\u7528\u57fa\u4e8e\u7269\u7406\u7684\u529b\u573a RosettaGenFF\uff0c\u5728\u914d\u4f53\u5bf9\u63a5\u7cbe\u5ea6\u65b9\u9762\u8868\u73b0\u51fa\u8272\u3002\u8be5\u65b9\u6cd5\u53ef\u4ee5\u7cbe\u786e\u5efa\u6a21\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u3002\u7136\u800c\uff0c\u5b83\u4e0d\u80fd\u76f4\u63a5\u9002\u7528\u4e8e\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\uff0c\u57fa\u4e8e\u7269\u7406\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5\u5bf9\u6570\u5341\u4ebf\u79cd\u5316\u5408\u7269\u5e93\u4e2d\u7684\u6bcf\u79cd\u5316\u5408\u7269\u8fdb\u884c\u5bf9\u63a5\u7684\u6210\u672c\u8fc7\u9ad8\u3002<\/p>\n<p>\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e9b\u95ee\u9898\uff0c\u7814\u7a76\u4eba\u5458\u6574\u5408\u4e86\u591a\u9879\u589e\u5f3a\u529f\u80fd\u5e76\u7ea0\u6b63\u4e86\u51e0\u4e2a\u5173\u952e\u95ee\u9898\uff0c\u6765\u4fc3\u8fdb\u5bf9\u6570\u5341\u4ebf\u79cd\u5c0f\u5206\u5b50\u7684\u5efa\u6a21\u3002<\/p>\n<p>\u9996\u5148\uff0c\u901a\u8fc7\u6574\u5408\u65b0\u7684\u539f\u5b50\u7c7b\u578b\u548c\u65b0\u7684\u626d\u8f6c\u52bf\uff08torsional potentials \uff09\u6539\u8fdb\u4e86 RosettaGenFF\uff0c\u5e76\u6539\u8fdb\u4e86\u9884\u5904\u7406\u811a\u672c\u3002\u5176\u6b21\uff0c\u5f00\u53d1\u4e86 RosettaGenFF-VS \u7528\u4e8e\u865a\u62df\u7b5b\u9009\uff0c\u4ee5\u5bf9\u4e0e\u540c\u4e00\u9776\u6807\u7ed3\u5408\u7684\u4e0d\u540c\u914d\u4f53\u8fdb\u884c\u6392\u5e8f\uff0c\u5b83\u5c06\u5176\u4e4b\u524d\u6a21\u578b\u7684\u7113\u8ba1\u7b97\uff08\u2206H\uff09\u4e0e\u4f30\u8ba1\u914d\u4f53\u7ed3\u5408\u65f6\u71b5\u53d8\u5316\uff08\u2206S\uff09\u7684\u65b0\u6a21\u578b\u76f8\u7ed3\u5408\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-ba6b954b7b3593d0f98fc4ecd31cc411.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-ba6b954b7b3593d0f98fc4ecd31cc411.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u5f15\u5bfc\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6848\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u4e3a\u4e86\u80fd\u591f\u9488\u5bf9\u8d85\u5927\u5316\u5408\u7269\u5e93\u8fdb\u884c\u7b5b\u9009\uff0c\u7814\u7a76\u4eba\u5458\u91c7\u7528\u4e86\u4e24\u79cd\u7b56\u7565\u3002\u9996\u5148\uff0c\u5f00\u53d1\u4e86\u4e00\u79cd\u6539\u8fdb\u7684\u5bf9\u63a5\u534f\u8bae RosettaVS\uff0c\u5b83\u5b9e\u73b0\u4e86\u4e24\u79cd\u9ad8\u901f\u914d\u4f53\u5bf9\u63a5\u6a21\u5f0f\uff1a\u865a\u62df\u7b5b\u9009\u5feb\u901f\u7248 (VSX) \u4e13\u4e3a\u5feb\u901f\u521d\u6b65\u7b5b\u9009\u800c\u8bbe\u8ba1\uff0c\u800c\u865a\u62df\u7b5b\u9009\u9ad8\u7cbe\u5ea6\u7248 (VSH) \u662f\u4e00\u79cd\u66f4\u51c6\u786e\u7684\u65b9\u6cd5\uff0c\u7528\u4e8e\u5bf9\u521d\u59cb\u7b5b\u9009\u4e2d\u7684\u6700\u4f73\u5339\u914d\u8fdb\u884c\u6700\u7ec8\u6392\u5e8f\u3002\u4e24\u79cd\u6a21\u5f0f\u4e4b\u95f4\u7684\u4e3b\u8981\u533a\u522b\u5728\u4e8e VSH \u4e2d\u5305\u542b\u4e86\u5b8c\u6574\u7684\u53d7\u4f53\u7075\u6d3b\u6027\u3002<\/p>\n<p>\u5373\u4f7f\u6709\u4e86\u8fd9\u4e9b\u52a0\u901f\uff0c\u5bf9\u63a5\u8d85\u8fc7\u5341\u4ebf\u79cd\u5316\u5408\u7269\u7684\u6210\u672c\u4e5f\u975e\u5e38\u9ad8\u6602\u3002\u57fa\u4e8e\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u5f00\u53d1\u4e86\u4e00\u4e2a\u5f00\u6e90\u865a\u62df\u7b5b\u9009 (OpenVS) \u5e73\u53f0\uff0c\u8be5\u5e73\u53f0\u4f7f\u7528<mark data-type=\"tech_methods\" data-id=\"e152e203-970b-4c32-9f21-fb94e7232c10\">\u4e3b\u52a8\u5b66\u4e60<\/mark>\u6280\u672f\u5728\u5bf9\u63a5\u8ba1\u7b97\u8fc7\u7a0b\u4e2d\u540c\u65f6\u8bad\u7ec3\u76ee\u6807\u7279\u5b9a\u7684<mark data-type=\"tech_methods\" data-id=\"72b0bcc0-d8f9-4edd-919f-fa7c2560388c\">\u795e\u7ecf\u7f51\u7edc<\/mark>\uff0c\u4ee5\u9ad8\u6548\u5730\u5206\u7c7b\u548c\u9009\u62e9\u6700\u6709\u5e0c\u671b\u7684\u5316\u5408\u7269\u8fdb\u884c\u6602\u8d35\u7684\u5bf9\u63a5\u8ba1\u7b97\u3002\u8be5\u5e73\u53f0\u9ad8\u5ea6\u53ef\u6269\u5c55\u548c\u53ef\u5e76\u884c\u5316\uff0c\u9002\u7528\u4e8e\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"RosettaVS_%E5%9C%A8%E8%99%9A%E6%8B%9F%E7%AD%9B%E9%80%89%E5%9F%BA%E5%87%86%E4%B8%8A%E8%A1%A8%E7%8E%B0%E5%87%BA%E8%89%B2\"><\/span><strong>RosettaVS \u5728\u865a\u62df\u7b5b\u9009<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u4e0a\u8868\u73b0\u51fa\u8272<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u9996\u5148\u4f7f\u7528\u8bc4\u5206\u51fd\u6570\u6bd4\u8f83\u8bc4\u4f30 2016 (CASF2016) \u6570\u636e\u96c6\u5bf9 RosettaGenFF-VS \u7684\u6027\u80fd\u8fdb\u884c<mark data-type=\"concepts\" data-id=\"308c3a45-0fee-4ec6-858e-85b15f440fc0\">\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u3002RosettaGenFF-VS \u53d6\u5f97\u4e86\u9886\u5148\u7684\u6027\u80fd\uff0c\u53ef\u4ee5\u51c6\u786e\u533a\u5206\u5929\u7136\u7ed3\u5408\u59ff\u52bf\u548c\u8bf1\u9975\u7ed3\u6784\u3002\u8fdb\u4e00\u6b65\u5206\u6790\u8868\u660e\uff0cRosettaGenFF-VS \u5728\u5e7f\u6cdb\u7684\u914d\u4f53 RMSD \u4e2d\u90fd\u8868\u73b0\u51fa\u8272\uff0c\u4e0e\u5176\u4ed6\u65b9\u6cd5\u76f8\u6bd4\uff0c\u5b83\u53ef\u4ee5\u66f4\u6709\u6548\u5730\u641c\u7d22\u6700\u4f4e\u80fd\u91cf\u6700\u5c0f\u503c\u3002<\/p>\n<p>\u63a5\u4e0b\u6765\uff0c\u8fdb\u884c\u4e86\u7b5b\u9009\u80fd\u529b\u6d4b\u8bd5\u3002RosettaGenFF-VS \u7684\u524d 1% \u5bcc\u96c6\u56e0\u5b50 (EF1%\u00a0= 16.72) \u8fdc\u8fdc\u4f18\u4e8e\u6b21\u4f18\u65b9\u6cd5 (EF1%\u00a0= 11.9)\u3002\u540c\u6837\uff0cRosettaGenFF-VS \u5728\u8bc6\u522b\u6392\u540d\u524d 1\/5\/10% \u7684\u5206\u5b50\u4e2d\u7684\u6700\u4f73\u7ed3\u5408\u5c0f\u5206\u5b50\u65b9\u9762\u8868\u73b0\u51fa\u8272\uff0c\u8d85\u8d8a\u4e86\u6240\u6709\u5176\u4ed6\u65b9\u6cd5\u3002<\/p>\n<p>\u6700\u540e\uff0c\u7814\u7a76\u4eba\u5458\u8fdb\u4e00\u6b65\u8bc4\u4f30\u4e86 RosettaVS \u534f\u8bae\u4e2d VSX \u548c VSH \u6a21\u5f0f\u5728\u300c\u6709\u7528\u8bf1\u9975\u76ee\u5f55\u300d(DUD) \u6570\u636e\u96c6\u4e0a\u7684\u865a\u62df\u7b5b\u9009\u6027\u80fd\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-68a61078f6674d7264525550b689846b.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-68a61078f6674d7264525550b689846b.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aRosettaVS \u4e3a\u9886\u5148\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u5c31\u53d7\u8bd5\u8005\u5de5\u4f5c\u7279\u5f81 (ROC) \u66f2\u7ebf\u5bcc\u96c6\u548c ROC \u66f2\u7ebf\u4e0b\u9762\u79ef (AUC) \u800c\u8a00\uff0c\u7ed3\u679c\u8868\u660e RosettaVS \u4e3a\u9886\u5148\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5\u3002<\/p>\n<p>\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0cRosettaVS \u7684\u8868\u73b0\u6bd4\u6b21\u4f18\u7684\u65b9\u6cd5\u9ad8\u51fa\u4e24\u500d\uff080.5\/1.0% ROC \u5bcc\u96c6\uff09\uff0c\u5728\u65e9\u671f ROC \u5bcc\u96c6\u65b9\u9762\u53d6\u5f97\u4e86\u6700\u5148\u8fdb\u7684\u6027\u80fd\uff0c\u8fdb\u4e00\u6b65\u51f8\u663e\u4e86 RosettaVS \u7684\u6709\u6548\u6027\u3002\u6b64\u5916\uff0c\u7531\u4e8e\u5b83\u80fd\u591f\u6a21\u62df\u7531\u914d\u4f53\u5f15\u8d77\u7684\u53e3\u888b\u4fa7\u94fe\u7684\u6784\u8c61\u53d8\u5316\uff0cVSH \u6a21\u5f0f\u7565\u4f18\u4e8e VSX \u6a21\u5f0f\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%85%88%E5%AF%BC%E5%8C%96%E5%90%88%E7%89%A9%E5%8F%91%E7%8E%B0\"><\/span><strong>\u5148\u5bfc\u5316\u5408\u7269\u53d1\u73b0<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4f7f\u7528 OpenVS \u5e73\u53f0\u7b5b\u9009\u9488\u5bf9\u4e24\u79cd\u4e0d\u76f8\u5173\u86cb\u767d\u8d28\u7684\u6570\u5341\u4ebf\u4e2a\u5316\u5408\u7269\u5e93\uff1aKLHDC2\uff08\u4e00\u79cd\u4eba\u7c7b\u6cdb\u7d20\u8fde\u63a5\u9176\uff09\u548c\u4eba\u7c7b\u7535\u538b\u95e8\u63a7\u94a0\u901a\u9053\u00a0NaV1.7\u3002<\/p>\n<p>\u6574\u4e2a\u865a\u62df\u7b5b\u9009\u8fc7\u7a0b\u5728\u672c\u5730 HPC \u96c6\u7fa4\u4e0a\u5728\u4e03\u5929\u5185\u5b8c\u6210\uff0c\u6bcf\u4e2a\u76ee\u6807\u914d\u5907\u4e86 3000 \u4e2a CPU \u548c\u4e00\u4e2a RTX2080 GPU\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-d0d78724d4509c7d1b944578ceeb6be4.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-d0d78724d4509c7d1b944578ceeb6be4.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u52a0\u901f\u865a\u62df\u7b5b\u9009\u53d1\u73b0 KLHDC2 \u7ed3\u5408\u5242\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-75b9d79c3f8a950c045346b4c7c6908c.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-75b9d79c3f8a950c045346b4c7c6908c.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u52a0\u901f\u865a\u62df\u7b5b\u9009\u53d1\u73b0 Nav1.7 \u7ed3\u5408\u5242\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u4ece\u6700\u521d\u7684\u865a\u62df\u7b5b\u9009\u6d3b\u52a8\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u53d1\u73b0\u4e86\u4e00\u79cd KLHDC2 \u5316\u5408\u7269\uff08\u547d\u4e2d\u7387\u4e3a 14%\uff09\u548c\u56db\u79cd\u00a0NaV1.7\u00a0\u5316\u5408\u7269\uff08\u547d\u4e2d\u7387\u4e3a 44%\uff09\uff0c\u5b83\u4eec\u90fd\u8868\u73b0\u51fa\u4e2a\u4f4d\u6570 \u00b5M \u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u4f7f\u7528\u8be5\u865a\u62df\u7b5b\u9009\u5e73\u53f0\u7684\u91cd\u70b9\u5e93\uff0c\u53ef\u4ee5\u53d1\u73b0\u53e6\u5916\u516d\u79cd\u4e0e KLHDC2 \u5177\u6709\u76f8\u4f3c\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u5316\u5408\u7269\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-9f3da63acd13cbc5ef79d96934f62081.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/09\/frc-9f3da63acd13cbc5ef79d96934f62081.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aKLHDC2-C29 \u590d\u5408\u7269\u7684\u6676\u4f53\u7ed3\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u6700\u540e\uff0c\u901a\u8fc7 X \u5c04\u7ebf\u6676\u4f53\u5b66\u9a8c\u8bc1\u4e86 KLHDC2 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