{"id":34972,"date":"2024-12-16T04:59:25","date_gmt":"2024-12-15T20:59:25","guid":{"rendered":"https:\/\/17aitech.com\/?p=34972"},"modified":"2024-12-16T04:59:25","modified_gmt":"2024-12-15T20:59:25","slug":"nature%e5%ad%90%e5%88%8a%ef%bc%8c%e5%8c%97%e5%a4%a7%e5%9b%a2%e9%98%9f%e9%80%9a%e7%94%a8ai%e6%a1%86%e6%9e%b6%e5%af%b9%e8%9b%8b%e7%99%bd-%e8%9b%8b%e7%99%bd%e5%af%b9%e6%8e%a5%e8%bf%9b%e8%a1%8c%e7%bb%bc","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=34972","title":{"rendered":"Nature\u5b50\u520a\uff0c\u5317\u5927\u56e2\u961f\u901a\u7528AI\u6846\u67b6\u5bf9\u86cb\u767d-\u86cb\u767d\u5bf9\u63a5\u8fdb\u884c\u7efc\u5408\u7ed3\u6784\u9884\u6d4b\uff0c\u5f25\u5408\u5b9e\u9a8c\u4e0e\u8ba1\u7b97\u7684\u5dee\u8ddd"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Nature\u5b50\u520a\uff0c\u5317\u5927\u56e2\u961f\u901a\u7528AI\u6846\u67b6\u5bf9\u86cb\u767d-\u86cb\u767d\u5bf9\u63a5\u8fdb\u884c\u7efc\u5408\u7ed3\u6784\u9884\u6d4b\uff0c\u5f25\u5408\u5b9e\u9a8c\u4e0e\u8ba1\u7b97\u7684\u5dee\u8ddd<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u86cb\u767d\u8d28\u590d\u5408\u7269\u7ed3\u6784\u9884\u6d4b\u5728\u836f\u7269\u7814\u53d1\u3001\u6297\u4f53\u8bbe\u8ba1\u7b49\u5e94\u7528\u4e2d\u53d1\u6325\u7740\u91cd\u8981\u4f5c\u7528\uff0c\u7136\u800c\u7531\u4e8e\u9884\u6d4b\u7cbe\u5ea6\u6709\u9650\uff0c\u9884\u6d4b\u7ed3\u679c\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u7ecf\u5e38\u51fa\u73b0\u4e0d\u4e00\u81f4\u3002<\/p>\n

\u5317\u4eac\u5927\u5b66<\/mark>\u3001\u660c\u5e73\u5b9e\u9a8c\u5ba4\u4ee5\u53ca\u54c8\u4f5b\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86 ColabDock\uff0c\u8fd9\u662f\u4e00\u4e2a\u901a\u7528\u6846\u67b6\uff0c\u5b83\u91c7\u7528\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\u6765\u6574\u5408\u4e0d\u540c\u5f62\u5f0f\u548c\u6765\u6e90\u7684\u5b9e\u9a8c\u7ea6\u675f\uff0c\u800c\u65e0\u9700\u8fdb\u4e00\u6b65\u8fdb\u884c\u5927\u89c4\u6a21\u7684\u518d\u8bad\u7ec3\u6216\u5fae\u8c03\u3002<\/p>\n

ColabDock \u7684\u8868\u73b0\u4f18\u4e8e\u4f7f\u7528 AlphaFold<\/mark>2 \u4f5c\u4e3a\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\u7684\u00a0HADDOCK \u548c ClusPro\uff0c\u4e0d\u6b62\u5728\u5177\u6709\u6a21\u62df\u6b8b\u57fa\u548c\u8868\u9762\u9650\u5236\u7684\u590d\u6742\u7ed3\u6784\u9884\u6d4b\u4e2d\uff0c\u5728\u501f\u52a9\u6838\u78c1\u5171\u632f\u5316\u5b66\u4f4d\u79fb\u6270\u52a8\u4ee5\u53ca\u5171\u4ef7\u6807\u8bb0\u8fdb\u884c\u7684\u7ed3\u6784\u9884\u6d4b\u4e2d\u4e5f\u662f\u5982\u6b64\u3002<\/p>\n

\u53e6\u5916\uff0c\u5b83\u8fd8\u53ef\u4ee5\u901a\u8fc7\u6a21\u62df\u754c\u9762\u626b\u63cf\u9650\u5236\u6765\u5e2e\u52a9\u6297\u4f53-\u6297\u539f\u754c\u9762\u9884\u6d4b\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cIntegrated structure prediction of protein\u2013protein docking with experimental restraints using ColabDock<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 8 \u6708 5 \u65e5\u53d1\u5e03\u5728\u300aNature Machine Intelligence<\/em>\u300b\u3002<\/p>\n

<\/a><\/p>\n

\u86cb\u767d\u8d28\u5bf9\u63a5\u4e3a\u7406\u89e3\u751f\u7269\u673a\u5236\u63d0\u4f9b\u4e86\u91cd\u8981\u7684\u7ed3\u6784\u4fe1\u606f\u3002\u5c3d\u7ba1\u6df1\u5ea6\u6a21\u578b\u5728\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u65b9\u9762\u53d1\u5c55\u8fc5\u901f\uff0c\u4f46\u5927\u591a\u6570\u6a21\u578b\u90fd\u662f\u4ee5\u81ea\u7531\u5bf9\u63a5\u7684\u65b9\u5f0f\u8fdb\u884c\u9884\u6d4b\uff0c\u8fd9\u53ef\u80fd\u4f1a\u5bfc\u81f4\u5b9e\u9a8c\u7ea6\u675f\u4e0e\u9884\u6d4b\u7ed3\u6784\u4e0d\u4e00\u81f4\u3002<\/p>\n

\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e2a\u95ee\u9898\uff0c\u5317\u4eac\u5927\u5b66<\/mark>\u3001\u660c\u5e73\u5b9e\u9a8c\u5ba4\u7b49\u673a\u6784\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u7528\u4e8e\u53d7\u9650\u590d\u5408\u7269\u6784\u8c61\u9884\u6d4b\u7684\u901a\u7528\u6846\u67b6\u2014\u2014ColabDock\uff0c\u5b83\u662f\u4e00\u4e2a\u7531\u7a00\u758f\u5b9e\u9a8c\u7ea6\u675f\u5f15\u5bfc\u7684\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u5bf9\u63a5\u7684\u901a\u7528\u6846\u67b6\u3002<\/p>\n

\u901a\u8fc7\u68af\u5ea6\u53cd\u5411\u4f20\u64ad\uff0c\u8be5\u65b9\u6cd5\u6709\u6548\u5730\u6574\u5408\u4e86\u5b9e\u9a8c\u7ea6\u675f\u7684\u5148\u9a8c\u548c\u6570\u636e\u9a71\u52a8\u7684\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\u7684\u80fd\u91cf\u666f\u89c2\uff0c\u81ea\u52a8\u641c\u7d22\u6ee1\u8db3\u4e24\u8005\u7684\u6784\u8c61\uff0c\u540c\u65f6\u5bb9\u5fcd\u7ea6\u675f\u4e2d\u7684\u51b2\u7a81\u6216\u6a21\u7cca\u6027\u3002<\/p>\n

ColabDock\u00a0\u53ef\u4ee5\u5229\u7528\u4e0d\u540c\u5f62\u5f0f\u548c\u6765\u6e90\u7684\u5b9e\u9a8c\u7ea6\u675f\uff0c\u800c\u65e0\u9700\u8fdb\u4e00\u6b65\u8fdb\u884c\u5927\u89c4\u6a21\u91cd\u65b0\u8bad\u7ec3\u6216\u5fae\u8c03\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1aColabDock \u7684\u5de5\u4f5c\u6d41\u7a0b\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u8be5\u6846\u67b6\u5305\u542b\u4e24\u4e2a\u9636\u6bb5\uff1a\u751f\u6210\u9636\u6bb5\u548c\u9884\u6d4b\u9636\u6bb5\u3002<\/p>\n

\u5728\u751f\u6210\u9636\u6bb5\uff0cColabDock \u91c7\u7528\u4e86\u57fa\u4e8e AlphaFold<\/mark>2 \u5f00\u53d1\u7684\u86cb\u767d\u8d28\u8bbe\u8ba1\u6846\u67b6 ColabDesign\u3002\u5728 logit \u7a7a\u95f4\u4e2d\u4f18\u5316\u8f93\u5165\u5e8f\u5217\u914d\u7f6e\u6587\u4ef6\uff0c\u4ee5\u6307\u5bfc\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\u6839\u636e\u7ed9\u5b9a\u7684\u5b9e\u9a8c\u7ea6\u675f\u548c\u6a21\u677f\u751f\u6210\u590d\u6742\u7ed3\u6784\uff0c\u540c\u65f6\u6700\u5927\u5316 pLDDT \u548c pAE \u6d4b\u91cf\u3002<\/p>\n

\u5728\u9884\u6d4b\u9636\u6bb5\uff0c\u6839\u636e\u751f\u6210\u7684\u590d\u5408\u7269\u7ed3\u6784\u548c\u7ed9\u5b9a\u7684\u6a21\u677f\u9884\u6d4b\u7ed3\u6784\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u76ee\u6807\uff0cColabDock \u4f1a\u6267\u884c\u591a\u6b21\u8fd0\u884c\u5e76\u751f\u6210\u4e0d\u540c\u7684\u6784\u8c61\u3002\u6700\u7ec8\u6784\u8c61\u7531\u6392\u5e8f\u652f\u6301\u5411\u91cf\u673a<\/mark> (SVM) \u7b97\u6cd5\u9009\u62e9\u3002<\/p>\n

\u6027\u80fd\u7a33\u5065<\/strong><\/p>\n

\u4f5c\u4e3a\u6982\u5ff5\u9a8c\u8bc1\uff0c\u7814\u7a76\u4eba\u5458\u91c7\u7528 AlphaFold<\/mark>2 \u00a0\u4f5c\u4e3a ColabDock \u4e2d\u7684\u7ed3\u6784\u9884\u6d4b\u6a21\u578b\u3002\u5f53\u7136\uff0c\u8fd9\u91cc\u4e5f\u53ef\u4ee5\u4f7f\u7528\u5176\u4ed6\u6570\u636e\u9a71\u52a8\u7684\u6df1\u5ea6\u5b66\u4e60<\/mark>\u6a21\u578b\uff0c\u4f8b\u5982 RoseTTAFold2 \u548c AF-Multimer\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u7528\u5408\u6210\u6570\u636e\u96c6\u548c\u51e0\u79cd\u7c7b\u578b\u7684\u5b9e\u9a8c\u7ea6\u675f\u4e0a\u6d4b\u8bd5 ColabDock\uff0c\u5305\u62ec NMR \u5316\u5b66\u4f4d\u79fb\u6270\u52a8 (CSP)\u3001\u5171\u4ef7\u6807\u8bb0 (CL) \u548c\u6a21\u62df\u6df1\u5ea6\u7a81\u53d8\u626b\u63cf (DMS)\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1aColabDock \u5728\u9a8c\u8bc1\u96c6<\/mark>\u4e0a\u7684\u8868\u73b0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

ColabDock \u8bc4\u4f30\u4e86\u4e24\u79cd\u7c7b\u578b\u7684\u7ea6\u675f\uff0c\u5373 1v1 \u548c MvN \u7ea6\u675f\u3002\u524d\u8005\u662f\u6b8b\u57fa-\u6b8b\u57fa\u7ea7\u522b\u7684\uff0c\u5b9e\u4f8b\u5305\u62ec\u6765\u81ea XL-MS \u7684\u7ea6\u675f\u3002\u540e\u8005\u662f\u754c\u9762\u7ea7\u522b\u7684\uff0c\u4e0e NMR \u548c CL \u5b9e\u9a8c\u6709\u5173\u3002<\/p>\n

\u5728\u5408\u6210\u6570\u636e\u96c6\u4e0a\u7684\u6d4b\u8bd5\u7ed3\u679c\u8868\u660e ColabDock \u53d6\u5f97\u4e86\u4ee4\u4eba\u6ee1\u610f\u7684\u6027\u80fd\u3002\u6b64\u5916\uff0c\u6b63\u5982\u9884\u671f\u7684\u90a3\u6837\uff0c\u968f\u7740\u7ea6\u675f\u6570\u91cf\u7684\u589e\u52a0\uff0cColabDock \u7684\u6027\u80fd\u4e5f\u5f97\u5230\u4e86\u63d0\u9ad8\u3002<\/p>\n

\u5373\u4f7f\u53ea\u6709\u5f88\u5c11\u7684\u9650\u5236\uff0cColabDock \u5728\u57fa\u51c6<\/mark>\u6570\u636e\u96c6\u548c\u76f8\u540c\u7684\u6846\u67b6\u8bbe\u7f6e\u4e0a\u7684\u8868\u73b0\u4e5f\u4f18\u4e8e AF-Multimer\uff0c\u5e76\u4e14\u5728\u63d0\u4f9b\u66f4\u591a\u9650\u5236\u7684\u60c5\u51b5\u4e0b\u6536\u655b<\/mark>\u5230\u66f4\u5c11\u7684\u6784\u8c61\uff0c\u8868\u660e\u6709\u6548\u5e94\u7528\u4e86\u9644\u52a0\u4fe1\u606f\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u5728\u57fa\u51c6<\/mark>\u6d4b\u8bd5\u96c6\u4e0a\u5bf9 ColabDock\u3001HADDOCK \u548c ClusPro \u8fdb\u884c\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4e0e HADDOCK \u548c ClusPro \u76f8\u6bd4\uff0c\u5f53\u7ea6\u675f\u8d28\u91cf\u8f83\u9ad8\u65f6\uff0cColabDock \u7684\u8868\u73b0\u66f4\u4e3a\u7a81\u51fa\u3002\u5728\u4e24\u4e2a\u5b9e\u9a8c\u6570\u636e\u96c6\u4e0a\uff0c\u65e0\u8bba\u63d0\u4f9b\u7684\u7ea6\u675f\u6570\u91cf\u548c\u8d28\u91cf\u5982\u4f55\uff0cColabDock \u7684\u8868\u73b0\u4ecd\u7136\u4f18\u4e8e HADDOCK \u548c ClusPro\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1aColabDock \u5728 CSP \u96c6\u4e0a\u7684\u6027\u80fd\u53ca\u7ea6\u675f\u5206\u6790\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6700\u540e\uff0c\u7814\u7a76\u4eba\u5458\u5728\u6297\u4f53-\u6297\u539f\u6570\u636e\u96c6\u4e0a\u8bc4\u4f30\u4e86\u4e0d\u540c\u5bf9\u63a5\u65b9\u6cd5\u7684\u6027\u80fd\u3002ColabDock \u9884\u6d4b\u7684\u4e2d\u7b49\u6216\u66f4\u9ad8\u8d28\u91cf\u7ed3\u6784\u7684\u6bd4\u4f8b\u8fdc\u9ad8\u4e8e HADDOCK \u548c ClusPro\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1aColabDock\u3001HADDOCK \u548c ClusPro \u5728\u6297\u4f53-\u6297\u539f\u57fa\u51c6<\/mark>\u96c6\u4e0a\u7684\u6bd4\u8f83\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8fd9\u8868\u660e ColabDock \u5728\u6297\u4f53\u8bbe\u8ba1\u65b9\u9762\u5177\u6709\u6f5c\u5728\u7684\u5e94\u7528\u4ef7\u503c\u3002\u5e76\u4e14\uff0c\u5728\u65b0\u53d1\u5e03\u7684\u65e0\u504f\u6570\u636e\u96c6\u4e0a\uff0cColabDock \u4ecd\u7136\u8868\u73b0\u51fa\u4e0e AF-Multimer \u76f8\u5f53\u751a\u81f3\u66f4\u597d\u7684\u6027\u80fd\u3002<\/p>\n

\u5c40\u9650\u6027\u4e0e\u7ed3\u8bed<\/strong><\/p>\n

ColabDock \u4e5f\u5b58\u5728\u4e00\u4e9b\u5c40\u9650\u6027\u3002\u76ee\u524d\uff0cColabDock \u53ea\u80fd\u63a5\u53d7\u8ddd\u79bb\u5c0f\u4e8e 22 \u00c5 \u7684\u9650\u5236\uff0c\u8fd9\u662f\u7531 AlphaFold<\/mark>2 \u4e2d\u8ddd\u79bb\u56fe\u7684\u4e0a\u9650\u51b3\u5b9a\u7684\u3002\u8fd9\u4e00\u9650\u5236\u4f7f\u5f97\u8be5\u6a21\u578b\u4ec5\u9002\u7528\u4e8e\u4e00\u5c0f\u90e8\u5206 XL-MS \u8bd5\u5242\u3002<\/p>\n

\u5982\u679c\u6ca1\u6709\u57fa\u4e8e\u7247\u6bb5\u7684\u4f18\u5316\uff0cColabDock \u53ea\u80fd\u5728 NVIDIA A100 \u56fe\u5f62\u5904\u7406\u5355\u5143 (GPU) \u4e0a\u5904\u7406\u5c11\u4e8e 1,200 \u4e2a\u6b8b\u57fa\u7684\u590d\u5408\u7269\uff0c\u56e0\u4e3a\u5185\u5b58\u6709\u9650\u3002<\/p>\n

\u6b64\u5916\uff0c\u8be5\u65b9\u6cd5\u53ef\u80fd\u975e\u5e38\u8017\u65f6\uff0c\u5c24\u5176\u662f\u5bf9\u4e8e\u5927\u578b\u86cb\u767d\u8d28\u590d\u5408\u7269\u3002\u4f7f\u7528 AlphaFold<\/mark>2 \u7684 bfloat16 \u6d6e\u70b9\u683c\u5f0f\u7248\u672c\u6709\u671b\u5e2e\u52a9\u8282\u7701\u5185\u5b58\u5e76\u52a0\u901f\u8ba1\u7b97\u3002<\/p>\n

\u76f8\u4fe1\u672a\u6765\uff0c\u7814\u7a76\u4eba\u5458\u8fed\u4ee3\u4f18\u5316\u4e4b\u540e\uff0c\u4f5c\u4e3a\u4e00\u4e2a\u7edf\u4e00\u7684\u6846\u67b6\uff0cColabDock \u5fc5\u5c06\u80fd\u591f\u5e2e\u52a9\u5f25\u5408\u5b9e\u9a8c\u548c\u8ba1\u7b97\u86cb\u767d\u8d28\u79d1\u5b66\u4e4b\u95f4\u7684\u5dee\u8ddd\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s42256-024-00873-z<\/em><\/p>\n

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