{"id":1389,"date":"2025-01-14T20:15:05","date_gmt":"2025-01-14T12:15:05","guid":{"rendered":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1389"},"modified":"2025-01-14T20:15:07","modified_gmt":"2025-01-14T12:15:07","slug":"data-is-all-you-need-%e6%8f%90%e5%8d%87ai%e6%a8%a1%e5%9e%8b%e6%b3%9b%e5%8c%96%e8%83%bd%e5%8a%9b%e7%9a%84bindingnet-v2","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1389","title":{"rendered":"Data Is All You Need: \u63d0\u5347AI\u6a21\u578b\u6cdb\u5316\u80fd\u529b\u7684BindingNet v2"},"content":{"rendered":"\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui.jpg\"><img loading=\"lazy\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui-768x1024.jpg\" alt=\"ZhuHui\" class=\"wp-image-1392\" width=\"315\" height=\"420\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui-768x1024.jpg 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui-225x300.jpg 225w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui-1152x1536.jpg 1152w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/zhuhui.jpg 1279w\" sizes=\"(max-width: 315px) 100vw, 315px\" \/><\/a><figcaption>\u672c\u6587\u7684\u7b2c\u4e00\u4f5c\u8005\uff0c\u6731\u6167\u535a\u58eb\u751f<\/figcaption><\/figure><\/div>\n\n\n\n<p>\u5728\u56fe\u50cf\u8bc6\u522b\u9886\u57df\uff0cImageNet\u6570\u636e\u96c6\u7684\u91cd\u8981\u6027\u4e0d\u8a00\u800c\u55bb\u3002\u5728\u751f\u7269\u8ba1\u7b97\u9886\u57df\uff0c<a rel=\"noreferrer noopener\" href=\"https:\/\/mp.weixin.qq.com\/s\/2KkD73ZC2pJh2-t24bpsWw\" target=\"_blank\">2024\u5e74\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u53d1\u5e03\u7684BindingNet v1\u6570\u636e\u96c6\u72ec\u6811\u4e00\u5e1c<\/a>\uff0c\u91c7\u7528\u6a21\u677f\u5339\u914d\u6280\u672f\u6784\u5efa\u4e86\u9ad8\u8d28\u91cf\u7684\u86cb\u767d-\u914d\u4f53\u590d\u5408\u7269\u4e09\u7ef4\u7ed3\u6784\u6a21\u578b\uff0c\u6709\u6548\u51cf\u8f7b\u4e86AI\u6a21\u578b\u5728\u86cb\u767d-\u5c0f\u5206\u5b50\u4eb2\u548c\u529b\u9884\u6d4b\u4e2d\u56e0\u5305\u57cb\u6eb6\u5242\u53ef\u53ca\u8868\u9762\u79ef\u5f15\u53d1\u7684\u504f\u89c1\u7b49\u95ee\u9898\uff0c\u4e3a\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7814\u7a76\u9886\u57df\u4e2dAI\u6a21\u578b\u7684\u8bc4\u4f30\u548c\u4f18\u5316\u5960\u5b9a\u4e86\u575a\u5b9e\u57fa\u7840\uff0c\u6b64\u9636\u6bb5\u6211\u4eec\u79f0\u4e4b\u4e3a\u201cFrom Big Data to Good Data\u201d\u3002<\/p>\n\n\n\n<p>\u7136\u800c\uff0cAI\u5bf9\u6570\u636e\u7684\u9700\u6c42\u6c38\u65e0\u6b62\u5883\uff0c\u63a5\u4e0b\u6765\u6211\u4eec\u8fdb\u5165 \u201cMake Good Data Greater\u201d\u7684\u9636\u6bb5\u30022025\u5e741\u67088\u65e5\uff0c\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\/\u6e05\u534e\u5927\u5b66\u751f\u7269\u533b\u5b66\u4ea4\u53c9\u7814\u7a76\u9662\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u4e8e\u300anpj Drug Discovery\u300b\u6742\u5fd7\u5728\u7ebf\u53d1\u8868\u9898\u4e3a\u201cAugmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u5728BindingNet v1\u6570\u636e\u96c6\u7684\u6a21\u677f\u5339\u914d\u6280\u672f\u57fa\u7840\u4e0a\uff0c\u521b\u65b0\u6027\u5730\u63d0\u51fa\u4e86\u57fa\u4e8e\u7247\u6bb5\u5316\u7ed3\u5408\u5f62\u72b6\u4e0e\u9759\u7535\u5339\u914d\u7684\u591a\u5c42\u6b21\u6a21\u677f\u5339\u914d\u6d41\u7a0b\uff0c\u6210\u529f\u6784\u5efa\u51fa\u89c4\u6a21\u8fdc\u8d85BindingNet v1\u8fd1\u5341\u500d\u89c4\u6a21\u7684\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u6570\u636e\u96c6\u2014 BindingNet v2\u3002\u6b64\u6570\u636e\u96c6\u8986\u76d61794\u4e2a\u86cb\u767d\u9776\u70b9\uff0c\u5305\u542b689,796\u4e2a\u86cb\u767d-\u5c0f\u5206\u5b50\u914d\u4f53\u590d\u5408\u4f53\u7ed3\u6784\u6a21\u578b\u53ca\u5176\u76f8\u5e94\u7684\u5b9e\u9a8c\u6d3b\u6027\u6570\u636e\uff0c\u6781\u5927\u5730\u63d0\u5347\u4e86AI\u6a21\u578b\u5728\u86cb\u767d-\u914d\u4f53\u590d\u5408\u4f53\u9884\u6d4b\u4efb\u52a1\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u3002\u5c24\u5176\u5728\u4ec5\u4f7f\u7528Tc &lt; 0.3\u7684\u6570\u636e\uff08\u4e0d\u5305\u542b\u540c\u6d4b\u8bd5\u96c6\u4e2d\u7ed3\u6784\u7c7b\u4f3c\u7684\u5206\u5b50\uff09\u8bad\u7ec3\u65f6\uff0cUni-Mol\u6a21\u578b\u5728PoseBusters\u6d4b\u8bd5\u96c6\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u4ece38.55%\u5927\u5e45\u8dc3\u5347\u81f374.07%\u3002<\/p>\n\n\n\n<p><strong>\u591a\u5c42\u6b21\u7684\u6a21\u677f\u5339\u914d\u6d41\u7a0b<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u7814\u7a76\u56e2\u961f\u4ece PDB \u6570\u636e\u5e93\u4e2d\u7b5b\u9009\u51fa 26,438 \u5957\u9ad8\u8d28\u91cf\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u7269\u7ed3\u6784\u4f5c\u4e3a\u6a21\u677f\uff0c\u5e76\u4ece ChEMBL \u6570\u636e\u5e93\u4e2d\u6311\u9009\u51fa 724,319 \u5bf9\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u6570\u636e\u5bf9\u3002\u968f\u540e\uff0c\u901a\u8fc7\u4ee5\u4e0b\u4e94\u4e2a\u6b65\u9aa4\u6784\u5efa\u591a\u5c42\u6b21\u6a21\u677f\u5339\u914d\u6d41\u7a0b\uff08\u56fe1\uff09\uff1a<\/p>\n\n\n\n<ol type=\"1\"><li>\u8ba1\u7b97\u5019\u9009\u5206\u5b50\u4e0e\u6a21\u677f\u5206\u5b50\u4e4b\u95f4\u7684\u6700\u5927\u516c\u5171\u5b50\u7ed3\u6784\u5360\u6709\u7387\u3002<\/li><li>\u5173\u952e\u5b50\u7ed3\u6784\u53e0\u5408\uff1a<ul><li>\u82e5\u5019\u9009\u5206\u5b50\u7684\u6700\u5927\u516c\u5171\u5b50\u7ed3\u6784\u5360\u6709\u7387\u8d85\u8fc7 0.6\uff0c\u5219\u76f4\u63a5\u5c06\u5019\u9009\u5206\u5b50\u4e0e\u6a21\u677f\u5206\u5b50\u8fdb\u884c\u53e0\u5408\uff1b<\/li><li>\u82e5\u672a\u8fbe\u5230\u5360\u6709\u7387\u8981\u6c42\uff0c\u5219\u5bf9\u5019\u9009\u5206\u5b50\u8fdb\u884c\u7247\u6bb5\u5316\u5904\u7406\uff0c\u5e76\u501f\u52a9SHAFTS \u5de5\u5177\u63a2\u5bfb\u7247\u6bb5\u4e0e\u6a21\u677f\u5206\u5b50\u95f4\u4e09\u7ef4\u5f62\u72b6\u53ca\u836f\u6548\u56e2\u53e0\u5408\u7a0b\u5ea6\uff08\u5373 hybrid score\uff09\u6700\u9ad8\u7684\u6784\u8c61\u3002<\/li><\/ul><\/li><li>\u6784\u8c61\u91c7\u6837\uff1a\u4f7f\u7528ETKDG\u5bf9\u53e0\u5408\u540e\u7684\u5269\u4f59\u90e8\u5206\u7ed3\u6784\u8fdb\u884c\u91c7\u6837\u3001\u805a\u7c7b\u3001\u8fc7\u6ee4\u64cd\u4f5c\uff0c\u8ba1\u7b97hybrid score\uff0c\u4ee5\u786e\u4fdd\u6784\u8c61\u7684\u5408\u7406\u6027\u3002<\/li><li>\u80fd\u91cf\u6700\u5c0f\u5316\uff1a\u6311\u9009hybrid score\u6392\u540d\u524d20\u4e2a\u7684\u590d\u5408\u7269\u7ed3\u6784\u8fdb\u884cMM\/GB-SA\u4f18\u5316\u3002<\/li><li>\u6253\u5206\uff1a\u9009\u53d6 hybrid score \u6700\u9ad8\u7684\u590d\u5408\u4f53\u4f5c\u4e3a\u6700\u7ec8\u6784\u8c61\u3002<\/li><\/ol>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1.png\"><img loading=\"lazy\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1-912x1024.png\" alt=\"\" class=\"wp-image-1390\" width=\"479\" height=\"537\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1-912x1024.png 912w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1-267x300.png 267w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1-768x863.png 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1-1368x1536.png 1368w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f1.png 1519w\" sizes=\"(max-width: 479px) 100vw, 479px\" \/><\/a><figcaption>\u56fe1\uff1a\u591a\u5c42\u6b21\u6a21\u677f\u5339\u914d\u6d41\u7a0b<\/figcaption><\/figure><\/div>\n\n\n\n<p><strong>BindingNet v2<\/strong><strong>\u6570\u636e\u96c6\u4e0e\u7f51\u7ad9\u4ecb\u7ecd<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u501f\u52a9\u591a\u5c42\u6b21\u7684\u6a21\u677f\u5339\u914d\u6d41\u7a0b\uff0c\u7814\u7a76\u56e2\u961f\u6210\u529f\u6784\u5efa\u4e86689,796\u4e2a\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u7269\u7ed3\u6784\uff0c\u5e76\u4e3a\u6bcf\u4e2a\u590d\u5408\u7269\u9644\u4e0a\u5bf9\u5e94\u7684\u5b9e\u9a8c\u6d3b\u6027\u6570\u636e\u3002\u540c\u65f6\uff0c\u4f9d\u636e hybrid score \u5bf9\u6570\u636e\u96c6\u8fdb\u884c\u8d28\u91cf\u5206\u7ea7\uff0c\u5176\u4e2d\u9ad8\u8d28\u91cf\uff08hybrid score \u2265 1.2\uff09\u3001\u4e2d\u8d28\u91cf\uff081.0 \u2264 hybrid score &lt; 1.2\uff09\u3001\u4f4e\u8d28\u91cf\uff08hybrid score &lt; 1.0\uff09\u7684\u6570\u636e\u5206\u522b\u536033.63%\u300123.91%\u300142.45%\u3002\u4e3a\u4fbf\u4e8e\u79d1\u7814\u4eba\u5458\u68c0\u7d22\u548c\u5206\u6790\uff0c\u56e2\u961f\u642d\u5efa\u4e86<a rel=\"noreferrer noopener\" href=\"http:\/\/bindingnetv2.huanglab.org.cn\/\" target=\"_blank\">\u4e13\u5c5e\u7f51\u7ad9<\/a>\uff0c\u7528\u6237\u53ef\u901a\u8fc7\u8be5\u7f51\u7ad9\u67e5\u770b\u6784\u5efa\u7684\u590d\u5408\u7269\u4e09\u7ef4\u7ed3\u6784\uff0c\u5f00\u5c55\u86cb\u767d-\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u5206\u6790\u3002<\/p>\n\n\n\n<p><strong>BindingNet v2<\/strong><strong>\u5bf9\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u6cdb\u5316\u80fd\u529b\u7684\u663e\u8457\u63d0\u5347<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u5c3d\u7ba1\u5df2\u6709\u591a\u4e2a\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u5728 PoseBusters \u6d4b\u8bd5\u96c6\u4e0a\u5c55\u73b0\u8f83\u9ad8\u7684\u6210\u529f\u7387\uff08\u5982 Uni-Mol v1\uff1a62.4%\u3001AlphaFold3 with pocket specified\uff1a90.0%\uff09\uff0c\u4f46\u672c\u7814\u7a76\u56e2\u961f\u53d1\u73b0\uff0c\u8fd9\u4e9b\u6a21\u578b\u6240\u91c7\u7528\u7684\u8bad\u7ec3\u96c6\u4e0e\u6d4b\u8bd5\u96c6\u4e4b\u95f4\u5c0f\u5206\u5b50\u7ed3\u6784\u5b58\u5728\u5f88\u9ad8\u7684\u76f8\u4f3c\u6027\u3002\u4f8b\u5982\uff0c\u6d4b\u8bd5\u96c6\u4e2d70.09%\u7684\u6837\u672c\u80fd\u5728PDB\uff08v2019\uff09\u4e2d\u627e\u5230\u76f8\u4f3c\u6027\u5927\u4e8e0.7\u7684\u8bad\u7ec3\u6837\u672c\uff0c\u8d85\u8fc790%\u7684\u6d4b\u8bd5\u96c6\u6837\u672c\u90fd\u80fd\u4ecePDB\uff08v2019\uff09\u4e2d\u627e\u5230\u76f8\u4f3c\u6027\u5927\u4e8e0.3\u7684\u8bad\u7ec3\u6837\u672c\u3002\u7136\u800c\uff0c\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\uff0c\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u6700\u6709\u610f\u4e49\u7684\u5e94\u7528\u573a\u666f\u662f\u53d1\u73b0\u5168\u65b0\u9aa8\u67b6\u7684\u5c0f\u5206\u5b50\uff0c\u4e14\u901a\u5e38\u4ee5 Tc &lt; 0.3 \u4f5c\u4e3a\u6700\u4e25\u683c\u7684\u7b5b\u9009\u6807\u51c6\u3002\u56e0\u6b64\uff0c\u7814\u7a76\u56e2\u961f\u4ec5\u4f7f\u7528Tc &lt; 0.3\u7684\u8bad\u7ec3\u6837\u672c\u4e25\u683c\u8bc4\u4f30Uni-Mol\u7684\u6cdb\u5316\u80fd\u529b\u3002\u7ed3\u679c\u663e\u793a\uff0c\u4ec5\u7528 PDBbind\uff08Tc &lt; 0.3\uff09 \u6570\u636e\u8bad\u7ec3\u65f6\uff0cUni-Mol \u6a21\u578b\u5728 PoseBusters \u6d4b\u8bd5\u96c6\u4e0a\u7684\u6210\u529f\u7387\u4ec5\u4e3a 38.55%\uff1b\u968f\u7740BindingNet v2 \u4e2dTc &lt; 0.3 \u7684\u6570\u636e\u9010\u6b65\u52a0\u5165\u8bad\u7ec3\u96c6\uff0c\u6a21\u578b\u6cdb\u5316\u80fd\u529b\u663e\u8457\u63d0\u5347\u81f3 64.25%\uff1b\u7ed3\u5408MM\/GB-SA\u4f18\u5316\u548c\u91cd\u6253\u5206\u540e\uff0c\u6210\u529f\u7387\u8fdb\u4e00\u6b65\u63d0\u5347\u81f3 74.07%\uff0c\u5e76\u901a\u8fc7\u4e86\u6240\u6709\u7269\u7406\u5316\u5b66\u5408\u7406\u6027\u68c0\u67e5\uff08\u56fe2\uff09\u3002\u503c\u5f97\u5173\u6ce8\u7684\u662f\uff0c\u4ec5\u7528 Tc &lt; 0.3 \u6570\u636e\u8bad\u7ec3\u7684\u6a21\u578b\u5728\u7c7b\u836f\u5b50\u96c6\u4e0a\u7684\u6210\u529f\u7387\u5df2\u8d85\u8d8a\u7528PDB\uff08v2019\uff09\u8bad\u7ec3\u7684AlphaFold3\u6a21\u578b\uff0c\u5145\u5206\u9a8c\u8bc1\u4e86BindingNet v2 \u6570\u636e\u96c6\u7684\u91cd\u8981\u4ef7\u503c\u3002\u7136\u800c\uff0cBindingNet v2\u4e2d\u7684\u86cb\u767d\u548c\u5c0f\u5206\u5b50\u7ed3\u6784\u591a\u6837\u6027\u4ecd\u7136\u53d7\u9650\u4e8ePDB\u6570\u636e\u5e93\uff0c\u672a\u6765\uff0c\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u5c06\u901a\u8fc7\u6574\u5408\u591a\u5c42\u6b21\u6570\u636e\u3001\u6df1\u5ea6\u5b66\u4e60\u9884\u6d4b\u590d\u5408\u4f53\u7ed3\u6784\u3001\u7ed3\u5408\u7269\u7406\u65b9\u6cd5\u4f18\u5316\u7ed3\u6784\u3001\u4ee5\u53ca\u5f15\u5165\u534a\u81ea\u52a8\u5316\u8d28\u91cf\u6807\u6ce8\u6d41\u7a0b\u7b49\u591a\u65b9\u9762\u7684\u8fed\u4ee3\u4f18\u5316\uff0c\u4e3a\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7814\u7a76\u9886\u57df\u63d0\u4f9b\u66f4\u5168\u9762\u4e14\u9ad8\u8d28\u91cf\u7684\u6570\u636e\u652f\u6301\uff0c\u8fdb\u800c\u63d0\u5347\u4eba\u5de5\u667a\u80fd\u65b9\u6cd5\u5728\u67d4\u6027\u5bf9\u63a5\u3001\u590d\u5408\u4f53\u6784\u8c61\u52a8\u6001\u8fc7\u7a0b\u9884\u6d4b\u4ee5\u53ca\u86cb\u767d-\u5c0f\u5206\u7ed3\u5408\u80fd\u9884\u6d4b\u7b49\u65b9\u9762\u7684\u8868\u73b0\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2.png\"><img loading=\"lazy\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-1024x872.png\" alt=\"\" class=\"wp-image-1391\" width=\"453\" height=\"386\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-1024x872.png 1024w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-300x255.png 300w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-768x654.png 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-1536x1308.png 1536w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2025\/01\/f2-2048x1743.png 2048w\" sizes=\"(max-width: 453px) 100vw, 453px\" \/><\/a><figcaption>\u56fe2\uff1a\u4f7f\u7528BindingNet v2\u8bad\u7ec3Uni-Mol<\/figcaption><\/figure><\/div>\n\n\n\n<p>\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u7684\u535a\u58eb\u7814\u7a76\u751f\u6731\u6167\u4e3a\u672c\u6587\u7b2c\u4e00\u4f5c\u8005\uff0c\u9ec4\u725b\u535a\u58eb\u4e3a\u901a\u8baf\u4f5c\u8005\u3002\u5176\u4ed6\u4f5c\u8005\u5305\u62ec\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u7684\u674e\u96ea\u83b2\u535a\u58eb\u548c\u9648\u4fdd\u5168\u3002ByteDance AML &#8211; AI for Science Team\u4e3a\u672c\u7814\u7a76\u63d0\u4f9b\u4e86\u91cd\u8981\u7684\u7b97\u529b\u652f\u6301\u3002\u8be5\u9879\u7814\u7a76\u83b7\u5f97\u5317\u4eac\u5e02\u79d1\u59d4\u548c\u6e05\u534e\u5927\u5b66\u8d44\u52a9\uff0c\u5728\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\u5b8c\u6210\u3002\u6b64\u5916\uff0c\u7279\u522b\u611f\u8c22\u674e\u4f1f\u535a\u58eb\u5bf9\u672c\u6587\u76f8\u5173\u5185\u5bb9\u64b0\u5199\u65b9\u9762\u7ed9\u4e88\u7684\u91cd\u8981\u5e2e\u52a9\u3002<\/p>\n\n\n\n<p><a href=\"https:\/\/doi.org\/10.1038\/s44386-024-00003\" target=\"_blank\" rel=\"noreferrer noopener\">\u539f\u6587\u94fe\u63a5<\/a><\/p>\n\n\n\n<p><a href=\"http:\/\/bindingnetv2.huanglab.org.cn\/\" target=\"_blank\" rel=\"noreferrer noopener\">BindingNet v2\u7f51\u7ad9<\/a><\/p>\n\n\n\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01170\" target=\"_blank\" rel=\"noreferrer noopener\">BindingNet v1<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5728\u56fe\u50cf\u8bc6\u522b\u9886\u57df\uff0cImageNet\u6570\u636e\u96c6\u7684\u91cd\u8981\u6027\u4e0d\u8a00\u800c\u55bb\u3002\u5728\u751f\u7269\u8ba1\u7b97\u9886\u57df\uff0c2024\u5e74\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u53d1\u5e03\u7684BindingNet v1\u6570\u636e\u96c6\u72ec\u6811\u4e00\u5e1c\uff0c\u91c7\u7528\u6a21\u677f\u5339\u914d\u6280\u672f\u6784\u5efa\u4e86\u9ad8\u8d28\u91cf\u7684\u86cb\u767d-\u914d\u4f53\u590d\u5408\u7269\u4e09\u7ef4\u7ed3\u6784\u6a21\u578b\uff0c\u6709\u6548\u51cf\u8f7b\u4e86AI\u6a21\u578b\u5728\u86cb\u767d-\u5c0f\u5206\u5b50\u4eb2\u548c\u529b\u9884\u6d4b\u4e2d\u56e0\u5305\u57cb\u6eb6\u5242\u53ef\u53ca\u8868\u9762\u79ef\u5f15\u53d1\u7684\u504f\u89c1\u7b49\u95ee\u9898\uff0c\u4e3a\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7814\u7a76\u9886\u57df\u4e2dAI\u6a21\u578b\u7684\u8bc4\u4f30\u548c\u4f18\u5316\u5960\u5b9a\u4e86\u575a\u5b9e\u57fa\u7840\uff0c\u6b64\u9636\u6bb5\u6211\u4eec\u79f0\u4e4b\u4e3a\u201cFrom Big Data to Good Data\u201d\u3002 \u7136\u800c\uff0cAI\u5bf9\u6570\u636e\u7684\u9700\u6c42\u6c38\u65e0\u6b62\u5883\uff0c\u63a5\u4e0b\u6765\u6211\u4eec\u8fdb\u5165 \u201cMake Good Data Greater\u201d\u7684\u9636\u6bb5\u30022025\u5e741\u67088\u65e5\uff0c\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\/\u6e05\u534e\u5927\u5b66\u751f\u7269\u533b\u5b66\u4ea4\u53c9\u7814\u7a76\u9662\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u4e8e\u300anpj Drug Discovery\u300b\u6742\u5fd7\u5728\u7ebf\u53d1\u8868\u9898\u4e3a\u201cAugmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u5728BindingNet v1\u6570\u636e\u96c6\u7684\u6a21\u677f\u5339\u914d\u6280\u672f\u57fa\u7840\u4e0a\uff0c\u521b\u65b0\u6027\u5730\u63d0\u51fa\u4e86\u57fa\u4e8e\u7247\u6bb5\u5316\u7ed3\u5408\u5f62\u72b6\u4e0e\u9759\u7535\u5339\u914d\u7684\u591a\u5c42\u6b21\u6a21\u677f\u5339\u914d\u6d41\u7a0b\uff0c\u6210\u529f\u6784\u5efa\u51fa\u89c4\u6a21\u8fdc\u8d85BindingNet v1\u8fd1\u5341\u500d\u89c4\u6a21\u7684\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u6570\u636e\u96c6\u2014 BindingNet v2\u3002\u6b64\u6570\u636e\u96c6\u8986\u76d61794\u4e2a\u86cb\u767d\u9776\u70b9\uff0c\u5305\u542b689,796\u4e2a\u86cb\u767d-\u5c0f\u5206\u5b50\u914d\u4f53\u590d\u5408\u4f53\u7ed3\u6784\u6a21\u578b\u53ca\u5176\u76f8\u5e94\u7684\u5b9e\u9a8c\u6d3b\u6027\u6570\u636e\uff0c\u6781\u5927\u5730\u63d0\u5347\u4e86AI\u6a21\u578b\u5728\u86cb\u767d-\u914d\u4f53\u590d\u5408\u4f53\u9884\u6d4b\u4efb\u52a1\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u3002\u5c24\u5176\u5728\u4ec5\u4f7f\u7528Tc &lt; 0.3\u7684\u6570\u636e\uff08\u4e0d\u5305\u542b\u540c\u6d4b\u8bd5\u96c6\u4e2d\u7ed3\u6784\u7c7b\u4f3c\u7684\u5206\u5b50\uff09\u8bad\u7ec3\u65f6\uff0cUni-Mol\u6a21\u578b\u5728PoseBusters\u6d4b\u8bd5\u96c6\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u4ece38.55%\u5927\u5e45\u8dc3\u5347\u81f374.07%\u3002 \u591a\u5c42\u6b21\u7684\u6a21\u677f\u5339\u914d\u6d41\u7a0b \u7814\u7a76\u56e2\u961f\u4ece PDB \u6570\u636e\u5e93\u4e2d\u7b5b\u9009\u51fa 26,438 \u5957\u9ad8\u8d28\u91cf\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u7269\u7ed3\u6784\u4f5c\u4e3a\u6a21\u677f\uff0c\u5e76\u4ece ChEMBL \u6570\u636e\u5e93\u4e2d\u6311\u9009\u51fa 724,319 \u5bf9\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u6570\u636e\u5bf9\u3002\u968f\u540e\uff0c\u901a\u8fc7\u4ee5\u4e0b\u4e94\u4e2a\u6b65\u9aa4\u6784\u5efa\u591a\u5c42\u6b21\u6a21\u677f\u5339\u914d\u6d41\u7a0b\uff08\u56fe1\uff09\uff1a \u8ba1\u7b97\u5019\u9009\u5206\u5b50\u4e0e\u6a21\u677f\u5206\u5b50\u4e4b\u95f4\u7684\u6700\u5927\u516c\u5171\u5b50\u7ed3\u6784\u5360\u6709\u7387\u3002 \u5173\u952e\u5b50\u7ed3\u6784\u53e0\u5408\uff1a \u82e5\u5019\u9009\u5206\u5b50\u7684\u6700\u5927\u516c\u5171\u5b50\u7ed3\u6784\u5360\u6709\u7387\u8d85\u8fc7 0.6\uff0c\u5219\u76f4\u63a5\u5c06\u5019\u9009\u5206\u5b50\u4e0e\u6a21\u677f\u5206\u5b50\u8fdb\u884c\u53e0\u5408\uff1b \u82e5\u672a\u8fbe\u5230\u5360\u6709\u7387\u8981\u6c42\uff0c\u5219\u5bf9\u5019\u9009\u5206\u5b50\u8fdb\u884c\u7247\u6bb5\u5316\u5904\u7406\uff0c\u5e76\u501f\u52a9SHAFTS \u5de5\u5177\u63a2\u5bfb\u7247\u6bb5\u4e0e\u6a21\u677f\u5206\u5b50\u95f4\u4e09\u7ef4\u5f62\u72b6\u53ca\u836f\u6548\u56e2\u53e0\u5408\u7a0b\u5ea6\uff08\u5373 hybrid score\uff09\u6700\u9ad8\u7684\u6784\u8c61\u3002 \u6784\u8c61\u91c7\u6837\uff1a\u4f7f\u7528ETKDG\u5bf9\u53e0\u5408\u540e\u7684\u5269\u4f59\u90e8\u5206\u7ed3\u6784\u8fdb\u884c\u91c7\u6837\u3001\u805a\u7c7b\u3001\u8fc7\u6ee4\u64cd\u4f5c\uff0c\u8ba1\u7b97hybrid score\uff0c\u4ee5\u786e\u4fdd\u6784\u8c61\u7684\u5408\u7406\u6027\u3002 \u80fd\u91cf\u6700\u5c0f\u5316\uff1a\u6311\u9009hybrid score\u6392\u540d\u524d20\u4e2a\u7684\u590d\u5408\u7269\u7ed3\u6784\u8fdb\u884cMM\/GB-SA\u4f18\u5316\u3002 \u6253\u5206\uff1a\u9009\u53d6 hybrid [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0},"categories":[],"tags":[],"_links":{"self":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1389"}],"collection":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1389"}],"version-history":[{"count":9,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1389\/revisions"}],"predecessor-version":[{"id":1401,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1389\/revisions\/1401"}],"wp:attachment":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1389"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1389"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1389"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}