{"id":37303,"date":"2025-01-25T23:00:27","date_gmt":"2025-01-25T15:00:27","guid":{"rendered":"https:\/\/17aitech.com\/?p=37303"},"modified":"2025-01-25T23:00:27","modified_gmt":"2025-01-25T15:00:27","slug":"%e6%96%b0sota%ef%bc%8c%e6%b5%99%e5%a4%a7%e3%80%81%e4%b8%ad%e7%a7%91%e9%99%a2%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0%e6%a8%a1%e5%9e%8b%e5%8f%af%e9%9d%a0%e3%80%81%e5%87%86%e7%a1%ae%e9%a2%84%e6%b5%8b","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=37303","title":{"rendered":"\u65b0SOTA\uff0c\u6d59\u5927\u3001\u4e2d\u79d1\u9662\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u53ef\u9760\u3001\u51c6\u786e\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\uff0c\u52a9\u529b\u836f\u7269\u5f00\u53d1"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u65b0SOTA\uff0c\u6d59\u5927\u3001\u4e2d\u79d1\u9662\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u53ef\u9760\u3001\u51c6\u786e\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\uff0c\u52a9\u529b\u836f\u7269\u5f00\u53d1<\/a><\/p>\n

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

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

\u51c6\u786e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5bf9\u4e8e\u7406\u89e3\u7ec6\u80de\u8fc7\u7a0b\u81f3\u5173\u91cd\u8981\uff0c\u76ee\u524d\u4ecd\u9762\u4e34\u7740\u8bf8\u591a\u6311\u6218\u3002<\/p>\n

\u4e2d\u56fd\u79d1\u5b66\u9662\u3001\u6d59\u6c5f\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86 SurfDock\uff0c\u8fd9\u662f\u4e00\u79cd\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\uff0c\u901a\u8fc7\u5c06\u86cb\u767d\u8d28\u5e8f\u5217\u3001\u4e09\u7ef4\u7ed3\u6784\u56fe\u548c\u8868\u9762\u7ea7\u7279\u5f81\u6574\u5408\u5230\u7b49\u53d8\u67b6\u6784\u4e2d\u6765\u89e3\u51b3\u8fd9\u4e00\u6311\u6218\u3002<\/p>\n

SurfDock \u5728\u975e\u6b27\u51e0\u91cc\u5fb7\u6d41\u5f62\u4e0a\u91c7\u7528\u751f\u6210\u6269\u6563\u6a21\u578b\uff0c\u4f18\u5316\u5206\u5b50\u5e73\u79fb\u3001\u65cb\u8f6c\u548c\u626d\u8f6c\u4ee5\u751f\u6210\u53ef\u9760\u7684\u7ed3\u5408\u59ff\u52bf\u3002<\/p>\n

\u5728\u5404\u79cd\u57fa\u51c6\u8bc4\u4f30\u4e2d\uff0cSurfDock \u5728\u5bf9\u63a5\u6210\u529f\u7387\u548c\u9075\u5b88\u7269\u7406\u7ea6\u675f\u65b9\u9762\u5747\u4f18\u4e8e\u73b0\u6709\u65b9\u6cd5\u3002\u5b83\u8fd8\u8868\u73b0\u51fa\u5bf9\u672a\u89c1\u86cb\u767d\u8d28\u548c\u9884\u6d4b\u7684\u8f7d\u8102\u86cb\u767d\u7ed3\u6784\u7684\u663e\u8457\u901a\u7528\u6027\uff0c\u540c\u65f6\u5728\u865a\u62df\u7b5b\u9009\u4efb\u52a1\u4e2d\u5b9e\u73b0\u4e86\u6700\u5148\u8fdb\u7684\u6027\u80fd\u3002<\/p>\n

\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\uff0cSurfDock \u5728\u9488\u5bf9\u7ec6\u80de\u4ee3\u8c22\u4e2d\u7684\u5173\u952e\u9176\u919b\u8131\u6c22\u9176 1B1 \u7684\u865a\u62df\u7b5b\u9009\u9879\u76ee\u4e2d\u786e\u5b9a\u4e86\u4e03\u79cd\u65b0\u7684\u547d\u4e2d\u5206\u5b50\u3002<\/p>\n

SurfDock \u5177\u6709\u9610\u660e\u7ec6\u80de\u8fc7\u7a0b\u80cc\u540e\u7684\u5206\u5b50\u673a\u5236\u7684\u80fd\u529b\uff0c\u53ef\u4ee5\u4e3a\u7406\u89e3\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u63d0\u4f9b\u66f4\u9ad8\u7684\u51c6\u786e\u6027\u3001\u7269\u7406\u5408\u7406\u6027\u548c\u5b9e\u9645\u9002\u7528\u6027\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cSurfDock is a surface-informed diffusion generative model for reliable and accurate protein\u2013ligand complex prediction<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 11 \u6708 27 \u65e5\u53d1\u5e03\u5728\u300aNature Methods<\/em>\u300b\u3002<\/p>\n

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

\u4e86\u89e3\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u662f\u5206\u5b50\u751f\u7269\u5b66\u548c\u751f\u7269\u5316\u5b66\u7684\u57fa\u7840\u3002\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\u662f\u8bb8\u591a\u7ec6\u80de\u8fc7\u7a0b\u7684\u6838\u5fc3\uff0c\u4ece\u9176\u50ac\u5316\u5230\u4fe1\u53f7\u8f6c\u5bfc\u3002\u5b83\u4eec\u5728\u7ef4\u6301\u7ec6\u80de\u7a33\u6001\u3001\u8c03\u8282\u57fa\u56e0\u8868\u8fbe\u548c\u534f\u8c03\u590d\u6742\u7684\u751f\u7269\u9014\u5f84\u65b9\u9762\u53d1\u6325\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/p>\n

\u901a\u8fc7\u9610\u660e\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\uff0c\u79d1\u5b66\u5bb6\u53ef\u4ee5\u6df1\u5165\u4e86\u89e3\u75be\u75c5\u7684\u673a\u5236\u3001\u7ec6\u80de\u529f\u80fd\u548c\u8fdb\u5316\u8fc7\u7a0b\u3002\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u57fa\u7840\u77e5\u8bc6\u4e3a\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1 (SBDD) \u94fa\u5e73\u4e86\u9053\u8def\u3002<\/p>\n

SBDD \u5229\u7528\u7814\u7a76\u8005\u5bf9\u8fd9\u4e9b\u76f8\u4e92\u4f5c\u7528\u7684\u7406\u89e3\u6765\u53d1\u73b0\u6216\u8bbe\u8ba1\u4e0e\u7279\u5b9a\u86cb\u767d\u8d28\u7ed3\u5408\u7684\u914d\u4f53\uff0c\u4ece\u800c\u8c03\u8282\u5176\u529f\u80fd\u4ece\u800c\u8fbe\u5230\u6cbb\u7597\u76ee\u7684\u3002\u836f\u7269\u7684\u6709\u6548\u6027\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d6\u51b3\u4e8e\u5b83\u4e0e\u76ee\u6807\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u7a0b\u5ea6\u4ee5\u53ca\u5b83\u662f\u5426\u4f1a\u5f71\u54cd\u4f53\u5185\u7684\u5176\u4ed6\u86cb\u767d\u8d28\u3002<\/p>\n

\u5206\u5b50\u5bf9\u63a5\u65b9\u6cd5\u662f\u5e94\u5bf9\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u4e00\u79cd\u91cd\u8981\u65b9\u6cd5\uff0c\u4f46\u662f\u76ee\u524d\u4f20\u7edf\u548c\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u914d\u4f53\u5bf9\u63a5\u65b9\u6cd5\u90fd\u9762\u4e34\u5bf9\u63a5\u7cbe\u5ea6\u6216\u59ff\u52bf\u5408\u7406\u6027\u7684\u9650\u5236\u3002<\/p>\n

\u65b0\u65b9\u6cd5 SurfDock<\/strong><\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e9b\u9650\u5236\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u3001\u6d59\u6c5f\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86 SurfDock\uff0c\u8fd9\u662f\u4e00\u79cd\u51e0\u4f55\u6269\u6563\u7f51\u7edc\uff0c\u65e8\u5728\u751f\u6210\u53ef\u9760\u4e14\u51c6\u786e\u7684\u7ed3\u5408\u914d\u4f53\u59ff\u52bf\u3002<\/p>\n

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

\u56fe\u793a\uff1aSurfDock \u7684\u6574\u4f53\u67b6\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

SurfDock \u7684\u6269\u6563\u8fc7\u7a0b\u53d6\u51b3\u4e8e\u86cb\u767d\u8d28\u53e3\u888b\u548c\u968f\u673a\u8d77\u59cb\u914d\u4f53\u6784\u8c61\u3002\u5b83\u8fd8\u5305\u62ec\u4e00\u4e2a\u5185\u90e8\u8bc4\u5206\u6a21\u5757 SurfScore\uff0c\u8be5\u6a21\u5757\u5728\u6676\u4f53\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u4e0a\u8fdb\u884c\u8bad\u7ec3\uff0c\u7528\u6765\u8bc4\u4f30\u59ff\u52bf\u7684\u7f6e\u4fe1\u5ea6\u3002<\/p>\n

SurfDock \u5c06\u591a\u6a21\u6001\u86cb\u767d\u8d28\u4fe1\u606f\uff08\u5982\u8868\u9762\u7279\u5f81\u3001\u6b8b\u57fa\u7ed3\u6784\u7279\u5f81\u548c\u9884\u8bad\u7ec3\u7684\u5e8f\u5217\u7ea7\u7279\u5f81\uff09\u6574\u5408\u5230\u8868\u9762\u8282\u70b9\u7ea7\u8868\u793a\u4e2d\u3002\u56e0\u6b64\uff0c\u5b83\u5728\u591a\u4e2a\u57fa\u51c6\u6d4b\u8bd5\u4e2d\u7684\u5bf9\u63a5\u6210\u529f\u7387\u5747\u8fbe\u5230\u6700\u9ad8\u6c34\u5e73\u3002\u8fd9\u4e9b\u57fa\u51c6\u6d4b\u8bd5\u5305\u62ec PDBbind2020\u3001Astex Diverse Set\u3001PoseBusters \u57fa\u51c6\u6d4b\u8bd5\u96c6\u548c DockGen \u6570\u636e\u96c6\u3002<\/p>\n

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

\u56fe\u793a\uff1aPDBbind2020 \u6570\u636e\u96c6\u5bf9\u63a5\u6027\u80fd\u7684\u6bd4\u8f83\u5206\u6790\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5728\u751f\u6210\u7684\u59ff\u52bf\u7684\u5408\u7406\u6027\u65b9\u9762\uff0cSurfDock \u660e\u663e\u4f18\u4e8e\u4ee5\u524d\u7684 DL \u65b9\u6cd5\u3002SurfDock \u8fd8\u7ed3\u5408\u4e86\u53ef\u9009\u7684\u57fa\u4e8e\u529b\u573a\u7684\u7b80\u5355\u677e\u5f1b\u6b65\u9aa4\uff0c\u7528\u4e8e\u86cb\u767d\u8d28\u56fa\u5b9a\u914d\u4f53\u4f18\u5316\uff0c\u4ece\u800c\u8fdb\u4e00\u6b65\u63d0\u9ad8\u4e86\u5176\u51c6\u786e\u6027\u548c\u6709\u6548\u6027\u3002<\/p>\n

\u6b64\u5916\uff0cSurfDock \u53ef\u6709\u6548\u63a8\u5e7f\u5230\u65b0\u7684\u86cb\u767d\u8d28\u6216\u53e3\u888b\uff0c\u5e76\u4e14\u5bf9\u4e0d\u540c\u7684\u914d\u4f53\u7075\u6d3b\u6027\u5177\u6709\u5f88\u5f3a\u7684\u9002\u5e94\u6027\u3002\u7814\u7a76\u4eba\u5458\u5728\u865a\u62df\u7b5b\u9009\u57fa\u51c6\u6570\u636e\u96c6 DEKOIS 2.0 \u4e0a\u5bf9 SurfDock \u8fdb\u884c\u4e86\u6982\u5ff5\u9a8c\u8bc1\u8bc4\u4f30\u3002\u7ed3\u679c\u663e\u793a\uff0cSurfDock \u4e0d\u4ec5\u4e0e\u73b0\u6709\u5bf9\u63a5\u65b9\u6cd5\u7684\u6027\u80fd\u76f8\u5f53\uff0c\u800c\u4e14\u8d85\u8fc7\u4e86\u5b83\u4eec\u7684\u6027\u80fd\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4e0d\u540c\u5bf9\u63a5\u65b9\u6cd5\u5728 DEKOIS 2.0 \u6570\u636e\u96c6\u4e0a\u7684\u8868\u73b0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8003\u8651\u5230\u8fd1\u5e74\u6765\u86cb\u767d\u8d28\u7ed3\u6784\u9884\u6d4b\u6280\u672f\u7684\u8fdb\u6b65\uff0c\u8be5\u56e2\u961f\u8fd8\u6d4b\u8bd5\u4e86 SurfDock \u5728\u8ba1\u7b97\u9884\u6d4b\u7684 apo \u7ed3\u6784\u4e0a\u7684\u6027\u80fd\u3002\u501f\u52a9\u8868\u9762\u8868\u793a\u5e26\u6765\u7684\u9690\u5f0f\u7075\u6d3b\u6027\uff0cSurfDock \u5728 apo \u7ed3\u6784\u4e0a\u4e5f\u53d6\u5f97\u4e86\u663e\u8457\u7684\u6027\u80fd\u3002<\/p>\n

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

\u56fe\u793a\uff1aSurfDock \u4e3a ALDH1B1 \u786e\u5b9a\u4e86\u65b0\u7684\u652f\u67b6\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7814\u7a76\u4e2d\uff0c\u8be5\u56e2\u961f\u8fd8\u5c55\u793a\u4e86 SurfDock \u5728\u73b0\u5b9e\u4e16\u754c\u5c0f\u5206\u5b50\u53d1\u73b0\u9879\u76ee\u4e2d\u7684\u5b9e\u9645\u7528\u9014\uff0c\u8be5\u9879\u76ee\u9488\u5bf9\u76ee\u6807\u919b\u8131\u6c22\u9176 1B1 (ALDH1B1)\uff0c\u5176\u4e2d\u5feb\u901f\u8bc6\u522b\u51fa\u5177\u6709\u65b0\u9aa8\u67b6\u7684\u4e03\u4e2a\u547d\u4e2d\u5206\u5b50\u3002<\/p>\n

\u5c40\u9650\u6027<\/strong><\/p>\n

\u867d\u7136\u7ecf\u9a8c\u7ed3\u679c\u8868\u660e SurfDock \u5177\u6709\u6709\u6548\u7684\u5bf9\u63a5\u80fd\u529b\uff0c\u4f46\u5b83\u4e5f\u5b58\u5728\u4e00\u4e9b\u5c40\u9650\u6027\u3002\u4f8b\u5982\uff0c\u5982\u679c\u86cb\u767d\u8d28\u5728\u914d\u4f53\u7ed3\u5408\u540e\u53d1\u751f\u663e\u8457\u7684\u6784\u8c61\u53d8\u5316\uff0cSurfDock \u53ef\u80fd\u65e0\u6cd5\u51c6\u786e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\uff0c\u56e0\u4e3a\u5b83\u6ca1\u6709\u660e\u786e\u9002\u5e94\u86cb\u767d\u8d28\u7684\u7075\u6d3b\u6027\u3002<\/p>\n

\u6b64\u5916\uff0cSurfDock \u5305\u62ec\u4e00\u4e2a\u53ef\u9009\u6b65\u9aa4\uff0c\u7528\u4e8e\u57fa\u4e8e\u529b\u573a\u7684\u5bf9\u63a5\u540e\u80fd\u91cf\u6700\u5c0f\u5316\uff0c\u8fd9\u8868\u660e\u59ff\u52bf\u51c6\u786e\u6027\u548c\u6709\u6548\u6027\u6709\u63d0\u9ad8\u7684\u6f5c\u529b\u3002<\/p>\n

\u7ed3\u8bed<\/strong><\/p>\n

\u5c3d\u7ba1\u5982\u6b64\uff0cSurfDock \u6240\u8868\u73b0\u51fa\u7684\u53ef\u9760\u6027\u3001\u7a33\u5065\u6027\u3001\u7269\u7406\u5408\u7406\u6027\u548c\u5b9e\u9645\u9002\u7528\u6027\uff0c\u8868\u660e\u5b83\u786e\u5b9e\u6709\u6210\u4e3a\u7ed3\u6784\u751f\u7269\u5b66\u53d8\u9769\u5de5\u5177\u7684\u6f5c\u529b\u3002<\/p>\n

\u51c6\u786e\u9884\u6d4b\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u7684\u80fd\u529b\u53ef\u4ee5\u5927\u5927\u63d0\u9ad8\u79d1\u5b66\u5bb6\u5bf9\u86cb\u767d\u8d28\u751f\u7269\u5b66\u7684\u7406\u89e3\uff0c\u5e76\u6709\u52a9\u4e8e\u8bbe\u8ba1\u65b0\u7684\u6cbb\u7597\u5242\u3002<\/p>\n

\u9274\u4e8e\u8ba1\u7b97\u80fd\u529b\u7684\u8fdb\u6b65\u548c\u5bf9\u5404\u79cd\u5316\u5b66\u7a7a\u95f4\u7684\u53ef\u8bbf\u95ee\u6027\u7684\u63d0\u9ad8\uff0c\u7814\u7a76\u4eba\u5458\u8bbe\u60f3 SurfDock \u5c06\u6210\u4e3a SBDD \u793e\u533a\u4e2d\u5fc5\u4e0d\u53ef\u5c11\u7684\u5de5\u5177\uff0c\u5e76\u901a\u8fc7\u4ed6\u4eec\u7684\u6301\u7eed\u6539\u8fdb\u4e3a\u5bf9\u57fa\u7840\u751f\u7269\u5b66\u6216\u836f\u7269\u53d1\u73b0\u5177\u6709\u91cd\u8981\u610f\u4e49\u7684\u65b0\u9776\u6807\u7684\u5316\u5b66\u9a8c\u8bc1\u94fa\u5e73\u9053\u8def\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41592-024-02516-y<\/em><\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/phys.org\/news\/2024-12-ai-enables-reliable-accurate-protein.html<\/em><\/p>\n

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