{"id":39026,"date":"2025-02-28T01:01:41","date_gmt":"2025-02-27T17:01:41","guid":{"rendered":"https:\/\/17aitech.com\/?p=39026"},"modified":"2025-02-28T01:01:41","modified_gmt":"2025-02-27T17:01:41","slug":"%e7%94%a8%e3%80%8c%e5%ae%8c%e5%bd%a2%e5%a1%ab%e7%a9%ba%e3%80%8d%e7%9a%84%e6%80%9d%e7%bb%b4%e7%94%9f%e6%88%90%e8%9b%8b%e7%99%bd-%e5%88%86%e5%ad%90%e5%a4%8d%e5%90%88%e7%89%a9%ef%bc%8c%e8%a5%bf%e6%b9%96","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=39026","title":{"rendered":"\u7528\u300c\u5b8c\u5f62\u586b\u7a7a\u300d\u7684\u601d\u7ef4\u751f\u6210\u86cb\u767d-\u5206\u5b50\u590d\u5408\u7269\uff0c\u897f\u6e56\u5927\u5b66\u7b49\u53d1\u5e03CBGBench\u52a9\u529b\u836f\u7269\u8bbe\u8ba1"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2025-02-27-13\" target=\"_blank\">\u7528\u300c\u5b8c\u5f62\u586b\u7a7a\u300d\u7684\u601d\u7ef4\u751f\u6210\u86cb\u767d-\u5206\u5b50\u590d\u5408\u7269\uff0c\u897f\u6e56\u5927\u5b66\u7b49\u53d1\u5e03CBGBench\u52a9\u529b\u836f\u7269\u8bbe\u8ba1<\/a><\/p>\n<p><strong><strong><strong><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-aeed4463b939961c3c5aa99f705472ee.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-aeed4463b939961c3c5aa99f705472ee.png\"><\/a><\/strong><\/strong><\/strong><\/p>\n<p>\u7f16\u8f91 | ScienceAI<\/p>\n<p>\u672c\u6587\u4f5c\u8005\u4e3a\u897f\u6e56\u5927\u5b66 Haitao Lin\uff0cYufei Huang, \u6df1\u52bf\u79d1\u6280 Guojiang Zhao\uff0cZhifeng Gao\uff0c\u53ca\u534e\u76db\u987f\u5927\u5b66 Odin Zhang \u7b49\uff1b\u901a\u8baf\u4f5c\u8005\u4e3a Stan Z. Li. \u88ab ICLR2025 \u63a5\u53d7\u4e3a spotlight paper\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-a1527aa1ba554087202c61e859127c4f.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-a1527aa1ba554087202c61e859127c4f.png\"><\/a><\/p>\n<p>\u539f\u6587\u94fe\u63a5\uff1ahttps:\/\/openreview.net\/forum?id=mOpNrrV2zH<\/p>\n<p>\u4ee3\u7801\u94fe\u63a5\uff1ahttps:\/\/github.com\/EDAPINENUT\/CBGBench<\/p>\n<p>\u7b80\u8981<\/p>\n<p>\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\uff08Structure-Based Drug Design, SBDD\uff09\u65e8\u5728\u751f\u6210\u80fd\u591f\u4e0e\u76ee\u6807\u86cb\u767d\u7ed3\u5408\u7684\u6f5c\u5728\u836f\u7269\u5206\u5b50\uff0c\u5e76\u5728\u751f\u6210\u5f0f AI \u6280\u672f\u7684\u63a8\u52a8\u4e0b\u5f97\u5230\u4e86\u6781\u5927\u52a0\u901f\u3002\u7136\u800c\uff0c\u7531\u4e8e\u591a\u6837\u5316\u7684\u5b9e\u9a8c\u8bbe\u7f6e\u3001\u590d\u6742\u7684\u5b9e\u73b0\u3001\u96be\u4ee5\u590d\u73b0\u7684\u7ed3\u679c\u4ee5\u53ca\u5355\u4e00\u4efb\u52a1\u7684\u5c40\u9650\u6027\uff0c\u8fd9\u4e00\u9886\u57df\u4ecd\u7f3a\u4e4f\u7cfb\u7edf\u6027\u7684\u7406\u89e3\u3002 \u00a0<\/p>\n<p>\u9996\u5148\uff0c\u7f3a\u4e4f\u6807\u51c6\u5316\u4f1a\u5bfc\u81f4\u4e0d\u540c\u65b9\u6cd5\u4e4b\u95f4\u96be\u4ee5\u8fdb\u884c\u516c\u5e73\u7684\u6bd4\u8f83\uff0c\u5f71\u54cd\u7814\u7a76\u7ed3\u8bba\u7684\u53ef\u9760\u6027\u3002\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u6211\u4eec\u63d0\u51fa\u00a0CBGBench\uff0c\u4e00\u4e2a\u9488\u5bf9 SBDD \u4efb\u52a1\u7684\u7efc\u5408\u57fa\u51c6\uff0c\u5b83\u5c06 SBDD \u7edf\u4e00\u4e3a\u751f\u6210\u5f0f\u56fe\u8865\u5168\uff08Generative Graph Completion\uff09\u4efb\u52a1\uff0c\u7c7b\u4f3c\u4e8e\u00a03D \u590d\u5408\u7269\u7ed3\u5408\u56fe\u7684\u300c\u5b8c\u5f62\u586b\u7a7a\u300d\u95ee\u9898\uff08fill-in-the-blank\uff09\u3002CBGBench \u901a\u8fc7\u5bf9\u73b0\u6709\u65b9\u6cd5\u8fdb\u884c\u5c5e\u6027\u5206\u7c7b\uff0c\u6784\u5efa\u4e86\u6a21\u5757\u5316\u3001\u53ef\u6269\u5c55\u7684\u6846\u67b6\uff0c\u652f\u6301\u6700\u65b0\u7684\u751f\u6210\u65b9\u6cd5\uff0c\u5e76\u786e\u4fdd\u516c\u5e73\u7684\u6bd4\u8f83\u548c\u8bc4\u4ef7\u3002 \u00a0<\/p>\n<p>\u5176\u6b21\uff0c\u5355\u4e00\u7684 de novo \u5206\u5b50\u751f\u6210\u4efb\u52a1\u96be\u4ee5\u5168\u9762\u8bc4\u4f30\u6a21\u578b\u80fd\u529b\u3002\u4e3a\u62d3\u5c55 SBDD \u7684\u7814\u7a76\u8303\u7574\uff0c\u672c\u6587\u5c06\u751f\u6210\u6a21\u578b\u9002\u914d\u5230\u4e00\u7cfb\u5217\u6838\u5fc3\u4efb\u52a1\uff0c\u5e76\u5c06\u5176\u89c6\u4e3a\u56fe\u586b\u5145\u4efb\u52a1\u7684\u5b50\u4efb\u52a1\uff0c\u5305\u62ec\uff1a<\/p>\n<ul>\n<li>\u4ece\u5934\u5206\u5b50\u751f\u6210<\/li>\n<li>\u8fde\u63a5\u539f\u5b50\u8bbe\u8ba1<\/li>\n<li>\u5206\u5b50\u7247\u6bb5\u8865\u5168<\/li>\n<li>\u5206\u5b50\u9aa8\u67b6\u751f\u6210<\/li>\n<li>\u5206\u5b50\u4fa7\u94fe\u88c5\u9970<\/li>\n<\/ul>\n<p>\u6240\u6709\u4efb\u52a1\u5747\u4ee5\u86cb\u767d\u7ed3\u5408\u4f4d\u70b9\u53e3\u888b\u7ed3\u6784\u4e3a\u6761\u4ef6\uff0c\u786e\u4fdd\u4efb\u52a1\u7684\u751f\u7269\u5b66\u76f8\u5173\u6027\u3002 \u5728\u8bc4\u4f30\u65b9\u9762\uff0c\u672c\u6587\u91c7\u7528\u516c\u5e73\u4e14\u5168\u9762\u7684\u8bc4\u4ef7\u4f53\u7cfb\uff0c\u4ece\u591a\u4e2a\u7ef4\u5ea6\u8bc4\u4f30\u751f\u6210\u6a21\u578b\u7684\u8868\u73b0\uff0c\u5305\u62ec\uff1a<\/p>\n<ul>\n<li>\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5206\u6790<\/li>\n<li>\u5316\u5b66\u5408\u7406\u6027<\/li>\n<li>\u51e0\u4f55\u771f\u5b9e\u6027<\/li>\n<li>\u5b50\u7ed3\u6784\u6709\u6548\u6027<\/li>\n<\/ul>\n<p>\u6b64\u5916\uff0c\u672c\u6587\u901a\u8fc7\u5168\u9762\u7684\u5b9e\u9a8c\u5206\u6790\u63d0\u4f9b\u4e86\u5bf9\u6a21\u578b\u8868\u73b0\u7684\u6df1\u5165\u89c1\u89e3\uff0c\u5e76\u63ed\u793a\u4e86\u73b0\u6709 SBDD \u65b9\u6cd5\u7684\u5c40\u9650\u6027\u548c\u6539\u8fdb\u7a7a\u95f4\u3002\u7814\u7a76\u8868\u660e\uff1a<\/p>\n<ul>\n<li>\u57fa\u4e8e\u5bc6\u5ea6\u56fe\u7684\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\u8bbe\u8ba1\u65b9\u6cd5\u4ecd\u7136\u5341\u5206\u6709\u6548\uff0c\u8fd9\u4e5f\u8bb8\u662f\u56fe\u7f51\u7edc\u65b9\u6cd5\u5b58\u5728\u4e00\u5b9a\u74f6\u9888\u3002\u4f18\u5316\u56fe\u795e\u7ecf\u7f51\u7edc\u67b6\u6784\u662f\u4e00\u4e2a\u91cd\u8981\u7684\u6539\u8fdb\u65b9\u5411<\/li>\n<li>\u57fa\u4e8e Diffusion \u7684\u65b9\u6cd5\u5728\u6574\u4f53\u6027\u80fd\u4e0a\u8d85\u8fc7\u5176\u4ed6\u751f\u6210\u5f0f\u5efa\u6a21\uff0c\u662f\u76ee\u524d\u4e3b\u6d41\u7684\u7814\u7a76\u65b9\u5411\u3002<\/li>\n<li>\u81ea\u56de\u5f52\u65b9\u6cd5\u9700\u5728\u8bad\u7ec3\u65f6\u8003\u8651\u5230\u539f\u5b50\u95f4\u952e\u7684\u51e0\u4f55\u5173\u7cfb\uff0c\u56e0\u4e3a\u952e\u7684\u51e0\u4f55\u6a21\u5f0f\u66f4\u5bb9\u6613\u88ab\u6355\u83b7\uff0c\u4ece\u800c\u751f\u6210\u5316\u5b66\u4e0a\u6709\u6548\u7684\u5206\u5b50\uff1b\u5426\u5219\u6548\u679c\u90fd\u4e0d\u4f73\u3002<\/li>\n<li>\u5148\u9a8c\u77e5\u8bc6\u4ecd\u7136\u6ca1\u6709\u5f88\u597d\u5730\u88ab\u878d\u5165\u6a21\u578b\uff0c\u6709\u6548\u6574\u5408\u7269\u7406\u548c\u5316\u5b66\u9886\u57df\u77e5\u8bc6\uff0c\u878d\u5165\u6a21\u578b\u8bbe\u8ba1\u4ecd\u662f\u6311\u6218\uff0c\u7559\u6709\u5927\u91cf\u672a\u6765\u7814\u7a76\u7684\u7a7a\u95f4\u3002<\/li>\n<li>\u5927\u90e8\u5206\u65b9\u6cd5\u5728\u5148\u5bfc\u5316\u5408\u7269\u4f18\u5316\u7684\u4efb\u52a1\u4e0a\u90fd\u53ef\u4ee5\u76f4\u63a5\u5e94\u7528\uff0c\u4e0d\u8fc7\u5dee\u8ddd\u4e0d\u660e\u663e\uff0c\u5173\u4e8e\u76f8\u5173\u4efb\u52a1\u8fd8\u6709\u5f88\u5927\u7684\u63d0\u5347\u7a7a\u95f4\u3002<\/li>\n<\/ul>\n<p>\u6700\u540e\uff0c\u4e3a\u964d\u4f4e\u5165\u95e8\u95e8\u69db\u5e76\u4fc3\u8fdb\u8be5\u9886\u57df\u7684\u53d1\u5c55\uff0c\u6211\u4eec\u63d0\u4f9b\u4e86\u7edf\u4e00\u4ee3\u7801\u5e93\uff0c\u6db5\u76d6\u6570\u636e\u9884\u5904\u7406\u3001\u6a21\u578b\u8bad\u7ec3\u3001\u91c7\u6837\u548c\u8bc4\u4f30\uff0c\u4ee5\u652f\u6301\u7814\u7a76\u4eba\u5458\u548c\u5de5\u7a0b\u5e08\u66f4\u9ad8\u6548\u5730\u5f00\u53d1\u548c\u6d4b\u8bd5 SBDD \u76f8\u5173\u6a21\u578b\u3002 \u00a0<\/p>\n<p>CBGBench \u65e8\u5728\u5efa\u7acb\u4e00\u4e2a\u6807\u51c6\u5316\u3001\u53ef\u6269\u5c55\u7684\u57fa\u51c6\uff0c\u4fc3\u8fdb\u7ed3\u6784\u57fa\u836f\u7269\u8bbe\u8ba1\u4e2d\u66f4\u7cfb\u7edf\u3001\u516c\u5e73\u548c\u53ef\u590d\u73b0\u7684\u7814\u7a76\uff0c\u4e3a\u672a\u6765\u7684 SBDD \u7814\u7a76\u5960\u5b9a\u575a\u5b9e\u57fa\u7840\u3002 \u00a0<\/p>\n<p>\u5f15\u8a00<\/p>\n<p>\u7ed3\u6784\u57fa\u836f\u7269\u8bbe\u8ba1\uff08SBDD\uff09\u5e7f\u6cdb\u5e94\u7528\u4e8e\u65b0\u836f\u53d1\u73b0\uff0c\u5176\u76ee\u6807\u662f\u751f\u6210\u80fd\u591f\u4e0e\u76ee\u6807\u86cb\u767d\u7ed3\u5408\u7684\u5316\u5b66\u5206\u5b50\u3002\u8fd1\u5e74\u6765\uff0c\u751f\u6210\u5f0f AI \u5728 SBDD \u4efb\u52a1\u4e2d\u7684\u5e94\u7528\u65e5\u76ca\u589e\u591a\uff0c\u7279\u522b\u662f\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u5206\u5b50\u751f\u6210\u6a21\u578b\uff0c\u5f97\u76ca\u4e8e\u00a0Graph Neural Networks\uff08GNNs\uff09\u548c\u00a0Diffusion Models\u00a0\u7684\u53d1\u5c55\uff0c\u6781\u5927\u63d0\u5347\u4e86\u5206\u5b50\u8bbe\u8ba1\u7684\u6548\u7387\u3002\u7136\u800c\uff0cSBDD \u9886\u57df\u4ecd\u5b58\u5728\u5982\u4e0b\u6311\u6218\uff1a<\/p>\n<ul>\n<li>\u7814\u7a76\u65b9\u6cd5\u4e0d\u7edf\u4e00\uff1a\u4e0d\u540c\u7814\u7a76\u91c7\u7528\u4e0d\u540c\u7684\u4efb\u52a1\u5b9a\u4e49\u548c\u5b9e\u9a8c\u8bbe\u7f6e\uff0c\u5bfc\u81f4\u96be\u4ee5\u8fdb\u884c\u516c\u5e73\u7684\u6bd4\u8f83\u3002<\/li>\n<li>\u5b9e\u9a8c\u5b9e\u73b0\u590d\u6742\u4e14\u590d\u73b0\u56f0\u96be\uff1a\u8bb8\u591a\u65b9\u6cd5\u4ee3\u7801\u5c01\u95ed\u6216\u4f9d\u8d56\u7279\u5b9a\u73af\u5883\uff0c\u7f3a\u4e4f\u6807\u51c6\u5316\u7684\u8bc4\u6d4b\u4f53\u7cfb\u3002<\/li>\n<li>\u4efb\u52a1\u8bbe\u5b9a\u5355\u4e00\uff1a\u5927\u591a\u6570\u7814\u7a76\u4ec5\u5173\u6ce8 de novo \u5206\u5b50\u751f\u6210\uff0c\u800c\u5ffd\u7565\u4e86\u5176\u4ed6\u5173\u952e\u7684\u836f\u7269\u8bbe\u8ba1\u4efb\u52a1\uff0c\u5982\u00a0Linker \u8bbe\u8ba1\u3001\u7247\u6bb5\u8865\u5168\u3001\u9aa8\u67b6\u751f\u6210\u7b49\u3002<\/li>\n<\/ul>\n<p>\u4e3a\u89e3\u51b3\u8fd9\u4e9b\u95ee\u9898\uff0c\u6211\u4eec\u63d0\u51fa\u00a0CBGBench\uff0c\u5b83\u63d0\u4f9b\uff1a<\/p>\n<ul>\n<li>\u7edf\u4e00\u4efb\u52a1\u5b9a\u4e49\uff1a\u5c06 SBDD \u5f52\u7eb3\u4e3a\u751f\u6210\u5f0f\u56fe\u8865\u5168\uff08Graph Completion\uff09\u95ee\u9898\uff0c\u4f7f\u4e0d\u540c\u65b9\u6cd5\u53ef\u4ee5\u5728\u76f8\u540c\u6846\u67b6\u4e0b\u8fdb\u884c\u6bd4\u8f83\u3002<\/li>\n<li>\u6a21\u5757\u5316\u4e0e\u53ef\u6269\u5c55\u6027\uff1a\u652f\u6301\u591a\u79cd SBDD \u4efb\u52a1\uff0c\u6db5\u76d6\u5206\u5b50\u751f\u6210\u3001Linker \u8bbe\u8ba1\u3001\u7247\u6bb5\u8865\u5168\u7b49\u5173\u952e\u4efb\u52a1\u3002<\/li>\n<li>\u7cfb\u7edf\u6027\u8bc4\u4f30\u4f53\u7cfb\uff1a\u91c7\u7528\u591a\u7ef4\u5ea6\u8bc4\u4f30\u6307\u6807\uff0c\u786e\u4fdd\u6a21\u578b\u5728\u76f8\u4e92\u4f5c\u7528\u3001\u5316\u5b66\u6027\u8d28\u3001\u51e0\u4f55\u771f\u5b9e\u6027\u548c\u5b50\u7ed3\u6784\u6709\u6548\u6027\u65b9\u9762\u7684\u8868\u73b0\u3002<\/li>\n<\/ul>\n<p>CBGBench \u8bc4\u4f30\u6a21\u578b\u4ee5\u53ca\u4efb\u52a1\u5b9a\u4e49<\/p>\n<p>\u6211\u4eec\u9996\u5148\u5c06\u73b0\u6709\u7684\u65b9\u6cd5\u8fdb\u884c\u5206\u7c7b\uff0c\u6839\u636e\u4ee5\u4e0b\u4e09\u4e2a\u6807\u51c6\u5bf9\u8fd9\u4e9b\u65b9\u6cd5\u8fdb\u884c\u5206\u7c7b\uff1a<\/p>\n<ul>\n<li>\u539f\u5b50\u4f4d\u7f6e\u662f\u5426\u5728\u8fde\u7eed\u7684\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u751f\u6210\uff0c\u8fd8\u662f\u5728\u4f53\u7d20\u5316\u7f51\u683c\u4e2d\u751f\u6210\u3002<\/li>\n<li>\u751f\u6210\u8fc7\u7a0b\u662f\u81ea\u56de\u5f52\u7684\uff08auto-regressive\uff09\u8fd8\u662f\u4e00\u6b21\u6027\u751f\u6210\u7684\uff08one-shot\uff09\u3002 \u00a0\u00a0<\/li>\n<li>\u662f\u5426\u5f15\u5165\u4e86\u9886\u57df\u77e5\u8bc6\uff0c\u5c06\u989d\u5916\u7684\u5148\u9a8c\u4fe1\u606f\u96c6\u6210\u5230\u6a21\u578b\u4e2d\u3002 \u00a0 \u00a0<\/li>\n<\/ul>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-7f782a4e7fa49cb877006208e707564e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-7f782a4e7fa49cb877006208e707564e.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1a\u8bc4\u4f30\u7684\u65b9\u6cd5\u4ee5\u53ca\u5206\u7c7b<\/p>\n<p>\u6b64\u5916\uff0c\u6211\u4eec\u5c06 SBDD \u4efb\u52a1\u5efa\u6a21\u4e3a\u00a03D \u590d\u5408\u7269\u7ed3\u5408\u56fe\u7684\u300c\u586b\u7a7a\u300d\u4efb\u52a1\uff08fill-in-the-blank\uff09\uff0c\u5373\u5728\u7ed9\u5b9a\u86cb\u767d\u7ed3\u5408\u4f4d\u70b9\uff08Pocket\uff09\u7ed3\u6784\u7684\u60c5\u51b5\u4e0b\uff0c\u751f\u6210\u7b26\u5408\u7279\u5b9a\u6761\u4ef6\u7684\u5316\u5408\u7269\u3002\u5177\u4f53\u800c\u8a00\uff0c\u6211\u4eec\u5b9a\u4e49\u4e86\u4ee5\u4e0b\u4e94\u4e2a\u5173\u952e\u4efb\u52a1\uff1a<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-1e8dab25f116d3e7c27d20095c3946a8.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-1e8dab25f116d3e7c27d20095c3946a8.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1a\u4efb\u52a1\u7684\u7c7b\u578b\u4ee5\u53ca\u76f8\u5173\u9884\u5904\u7406\u540e\u7684\u6570\u636e<\/p>\n<p>1.\u00a0De novo \u5206\u5b50\u751f\u6210 (De novo Generation)<\/p>\n<p>\u00a0 \u00a0&#8211; \u8f93\u5165\uff1a\u86cb\u767d\u7ed3\u5408\u53e3\u888b<\/p>\n<p>\u00a0 \u00a0&#8211; \u76ee\u6807\uff1a\u751f\u6210\u5b8c\u6574\u7684\u65b0\u5206\u5b50\uff0c\u4e0e\u86cb\u767d\u7ed3\u5408\u4f4d\u70b9\u5f62\u6210\u7a33\u5b9a\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n<p>2.\u00a0\u8fde\u63a5\u4f53\u8bbe\u8ba1 (Linker Design)<\/p>\n<p>\u00a0 \u00a0&#8211; \u8f93\u5165\uff1a\u86cb\u767d\u7ed3\u5408\u53e3\u888b + \u7247\u6bb5 A \u548c\u7247\u6bb5 B<\/p>\n<p>\u00a0 \u00a0&#8211; \u76ee\u6807\uff1a\u751f\u6210\u5316\u5b66\u8fde\u63a5\u4f53\uff08Linker\uff09\uff0c\u4f7f\u4e24\u4e2a\u7247\u6bb5\u5728 3D \u7ed3\u6784\u4e0a\u8fde\u63a5\uff0c\u540c\u65f6\u7ef4\u6301\u751f\u7269\u6d3b\u6027\u3002<\/p>\n<p>3.\u00a0\u7247\u6bb5\u751f\u957f\uff08Fragment Growing\uff09<\/p>\n<p>\u00a0 \u00a0&#8211; \u8f93\u5165\uff1a\u86cb\u767d\u7ed3\u5408\u53e3\u888b + \u90e8\u5206\u5206\u5b50\u7247\u6bb5<\/p>\n<p>\u00a0 \u00a0&#8211; \u76ee\u6807\uff1a\u9884\u6d4b\u5e76\u8865\u5168\u7f3a\u5931\u7684\u5206\u5b50\u90e8\u5206\u3002<\/p>\n<p>4.\u00a0\u9aa8\u67b6\u751f\u6210\uff08Scaffold Hopping\uff09<\/p>\n<p>\u00a0 \u00a0&#8211; \u8f93\u5165\uff1a\u86cb\u767d\u7ed3\u5408\u53e3\u888b + \u4fa7\u94fe<\/p>\n<p>\u00a0 \u00a0&#8211; \u76ee\u6807\uff1a\u751f\u6210\u65b0\u7684\u9aa8\u67b6\uff08Scaffold\uff09\uff0c\u5728\u4fdd\u6301\u914d\u4f53\u5173\u952e\u7279\u5f81\u7684\u540c\u65f6\u4f18\u5316\u7ed3\u5408\u80fd\u529b\u3002<\/p>\n<p>5.\u00a0\u4fa7\u94fe\u88c5\u9970\uff08Sidechain Decoration\uff09\u00a0<\/p>\n<p>\u00a0 \u00a0&#8211; \u8f93\u5165\uff1a\u86cb\u767d\u7ed3\u5408\u53e3\u888b + \u9aa8\u67b6<\/p>\n<p>\u00a0 \u00a0&#8211; \u76ee\u6807\uff1a\u4f18\u5316\u5206\u5b50\u7684\u4fa7\u94fe\uff0c\u4f7f\u5176\u4e0e\u86cb\u767d\u7ed3\u5408\u66f4\u7d27\u5bc6\uff0c\u540c\u65f6\u6ee1\u8db3\u836f\u7269\u5f00\u53d1\u8981\u6c42\u3002<\/p>\n<p>\u8bc4\u4f30\u4f53\u7cfb<\/p>\n<p>\u6211\u4eec\u63d0\u51fa\u4e86\u4e00\u5957\u5168\u9762\u7684\u8bc4\u4f30\u4f53\u7cfb\uff0c\u6db5\u76d6\u56db\u5927\u6838\u5fc3\u7ef4\u5ea6\uff1a<\/p>\n<p>1.\u00a0\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u8d28\u91cf<\/p>\n<p>\u00a0 \u00a0&#8211; \u57fa\u4e8e\u7ed3\u5408\u80fd\uff08Binding Affinity\uff09\u7684\u8bc4\u4f30<\/p>\n<p>\u00a0 \u00a0&#8211; \u7edf\u8ba1\u6c22\u952e\u3001\u758f\u6c34\u4f5c\u7528\u7b49\u5173\u952e\u76f8\u4e92\u4f5c\u7528<\/p>\n<p>2.\u00a0\u5316\u5b66\u6027\u8d28<\/p>\n<p>\u00a0 \u00a0&#8211; \u8ba1\u7b97\u5206\u5b50\u53ef\u5408\u6210\u6027\uff08Synthetic Accessibility\uff09<\/p>\n<p>\u00a0 \u00a0&#8211; \u8bc4\u4f30\u5206\u5b50\u836f\u7269\u76f8\u4f3c\u6027\uff08Drug-likeness\uff09<\/p>\n<p>\u00a0 \u00a0&#8211; \u8ba1\u7b97 LogP\u3001Lipinski \u89c4\u5219\u7b49\u6307\u6807<\/p>\n<p>3.\u00a0\u51e0\u4f55\u771f\u5b9e\u6027<\/p>\n<p>\u00a0 \u00a0&#8211; \u8bc4\u4f30 3D \u7ed3\u6784\u5408\u7406\u6027\uff08\u5982\u952e\u957f\u3001\u952e\u89d2\u7b49\uff09<\/p>\n<p>\u00a0 \u00a0&#8211; \u5206\u5b50-\u86cb\u767d\u590d\u5408\u4f53\u6784\u8c61\u7684\u7a33\u5b9a\u6027\uff08\u662f\u5426\u5b58\u5728clash\u7b49\uff09<\/p>\n<p>4.\u00a0\u5b50\u7ed3\u6784\u6709\u6548\u6027<\/p>\n<p>\u00a0 \u00a0&#8211; \u9a8c\u8bc1\u751f\u6210\u7684\u5206\u5b50\u662f\u5426\u5305\u542b\u5173\u952e\u836f\u6548\u56e2<\/p>\n<p>\u7ed3\u679c\u5206\u6790<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-8bfd5ddb5623a12b401edac3d8edd606.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2025\/02\/frc-8bfd5ddb5623a12b401edac3d8edd606.png\"><\/a><\/p>\n<p>\u56fe\u793a\uff1a\u6700\u7ec8\u7684\u7efc\u5408\u7ed3\u679c\u5f97\u5206\u4ee5\u53ca\u65b9\u6cd5\u6392\u540d<\/p>\n<p>\u6211\u4eec\u7684\u5b9e\u9a8c\u8868\u660e\uff1a<\/p>\n<p>1. \u57fa\u4e8e CNN \u7684\u65b9\u6cd5\uff08\u5982 LIGAN \u548c VOXBIND\uff09\u5177\u6709\u9ad8\u5ea6\u7ade\u4e89\u529b\uff0c\u7279\u522b\u662f\u5728\u76f8\u4e92\u4f5c\u7528\u65b9\u9762\uff0c\u8fd9\u4e5f\u89e3\u91ca\u4e86\u4e3a\u4ec0\u4e48\u8fd9\u4e9b\u65b9\u6cd5\u5728\u836f\u7269\u8bbe\u8ba1\u548c\u5206\u5b50\u751f\u6210\u9886\u57df\u8fd1\u5e74\u6765\u4f9d\u7136\u5360\u636e\u4e3b\u5bfc\u5730\u4f4d\u3002\u8fd9\u5728\u4e00\u5b9a\u7a0b\u5ea6\u4e0a\u5f52\u56e0\u4e8e CNN \u5728\u5229\u7528\u5355\u4e2a\u6ee4\u6ce2\u5668\u611f\u77e5\u591a\u4f53\u6a21\u5f0f\u65b9\u9762\u76f8\u6bd4 GNN \u66f4\u5177\u4f18\u52bf\u3002\u56e0\u6b64\uff0c\u8fd9\u4e5f\u6fc0\u52b1\u4e86\u8fdb\u4e00\u6b65\u7814\u7a76 GNN \u5728 3D \u70b9\u4e91\u4e2d\u7684\u5e94\u7528\uff0c\u5f00\u53d1\u80fd\u591f\u4e0e CNN \u76f8\u5ab2\u7f8e\u7684\u67b6\u6784\u3002<\/p>\n<p>2. \u5728\u57fa\u4e8e GNN \u7684\u65b9\u6cd5\u4e2d\uff0cMOLCRAFT \u5b9e\u73b0\u4e86\u6700\u4f73\u7684\u6574\u4f53\u6027\u80fd\uff0c\u800c TARGETDIFF \u7d27\u968f\u5176\u540e\u3002\u4e0e\u4e4b\u76f8\u6bd4\uff0c\u4f5c\u4e3a TARGETDIFF \u7684\u53d8\u79cd\uff0c\u96c6\u6210\u4e86\u9886\u57df\u77e5\u8bc6\u7684 DECOMPDIFF \u548c D3FG \u7684\u6027\u80fd\u6709\u6240\u4e0b\u964d\u3002\u8fd9\u8868\u660e\u5f53\u524d\u5f15\u5165\u7684\u7269\u7406\u5316\u5b66\u5148\u9a8c\u77e5\u8bc6\u5f88\u96be\u63d0\u5347\u751f\u6210\u5206\u5b50\u7684\u8d28\u91cf\u3002\u6709\u6548\u5730\u5c06\u9886\u57df\u77e5\u8bc6\u6574\u5408\u5230\u6a21\u578b\u4e2d\u4ee5\u5f15\u5bfc\u751f\u6210\u7ed3\u6784\u5408\u7406\u7684\u5206\u5b50\u4ecd\u7136\u662f\u4e00\u4e2a\u6311\u6218\u3002\u4f8b\u5982\uff0c\u751f\u6210\u7684\u5206\u5b50\u4e2d\u539f\u5b50\u51b2\u7a81\uff08atom clashes\uff09\u662f\u5e38\u89c1\u7684\u95ee\u9898\u3002\u5c3d\u7ba1 DECOMPDIFF \u91c7\u7528\u4e86\u5148\u9a8c\u6307\u5bfc\u6765\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u4f46\u4ecd\u672a\u5b8c\u5168\u89e3\u51b3\u3002\u5c06\u9886\u57df\u77e5\u8bc6\u96c6\u6210\u5230\u8bad\u7ec3\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u6709\u52a9\u4e8e\u7f13\u89e3\u8fd9\u4e00\u95ee\u9898\u3002<\/p>\n<p>3. \u53ea\u6709 POCKET2MOL \u4f5c\u4e3a\u81ea\u56de\u5f52\u65b9\u6cd5\u53d6\u5f97\u4e86\u5177\u6709\u7ade\u4e89\u529b\u7684\u7ed3\u679c\uff0c\u6211\u4eec\u5f52\u56e0\u4e8e\u4ee5\u4e0b\u539f\u56e0\uff1a\u9996\u5148\uff0c\u5b83\u5229\u7528\u5316\u5b66\u952e\u7ea6\u675f\u539f\u5b50\u6cbf\u5316\u5b66\u952e\u6709\u5e8f\u751f\u957f\uff0c\u800c\u4e0d\u662f\u50cf DIFFBP \u90a3\u6837\u57fa\u4e8e\u4e0e\u53e3\u888b\u7684\u8ddd\u79bb\u8fdb\u884c\u751f\u957f\u3002\u5176\u6b21\uff0c\u5b83\u540c\u65f6\u9884\u6d4b\u952e\u7c7b\u578b\uff0c\u5e76\u901a\u8fc7\u5bf9\u6bd4\u5b66\u4e60\uff0c\u91c7\u6837\u539f\u5b50\u4f4d\u7f6e\u7684\u6b63\u8d1f\u5b9e\u4f8b\uff0c\u5c06\u771f\u5b9e\u548c\u865a\u5047\u7684\u952e\u4f5c\u4e3a\u6b63\u8d1f\u6837\u672c\uff0c\u8fd9\u4e00\u70b9 FLAG \u6ca1\u6709\u5145\u5206\u8003\u8651\uff0c\u4ece\u800c\u589e\u5f3a\u4e86\u6a21\u578b\u611f\u77e5\u5316\u5b66\u952e\u6a21\u5f0f\u7684\u80fd\u529b\u3002\u56e0\u6b64\uff0c\u6211\u4eec\u8ba4\u4e3a\u4f7f\u81ea\u56de\u5f52\u65b9\u6cd5\u80fd\u591f\u6210\u529f\u6355\u6349\u5316\u5b66\u952e\u7684\u6a21\u5f0f\u662f\u81f3\u5173\u91cd\u8981\u7684\u3002<\/p>\n<p>4. \u9aa8\u67b6\u751f\u6210\u5728\u5b50\u4efb\u52a1\u4e2d\uff08Scaffold Hopping\uff09\u662f\u6700\u5177\u6311\u6218\u6027\u7684\u4efb\u52a1\uff0c\u56e0\u4e3a\u751f\u6210\u5206\u5b50\u76f8\u5bf9\u4e8e\u53c2\u8003\u5206\u5b50\u7684\u6539\u8fdb\u975e\u5e38\u6709\u9650\uff1b\u800c\u8fde\u63a5\u4f53\u8bbe\u8ba1\uff08Linker Design\uff09\u76f8\u5bf9\u6765\u8bf4\u662f\u6700\u5bb9\u6613\u7684\u4efb\u52a1\u3002<\/p>\n<p>5. \u76f4\u63a5\u5e94\u7528\u8fd9\u4e9b\u65b9\u6cd5\u5728\u4f18\u5316\u4efb\u52a1\u4e2d\uff0c\u867d\u7136\u6548\u679c\u7406\u60f3\uff0c\u4f46\u662f\u4ecd\u6709\u5f88\u5927\u7684\u6539\u8fdb\u7a7a\u95f4\uff0c\u8fd9\u662f\u7531\u4e8e\u5728\u5927\u591a\u6570\u60c5\u51b5\u4e0b\uff0c\u751f\u6210\u7684\u5206\u5b50\u5e76\u6ca1\u6709\u88ab\u4f18\u5316\uff08binding affinity \u76f8\u5173\u6307\u6807\u6ca1\u6709\u63d0\u5347\uff09\u3002\u4e00\u4e9b\u524d\u6cbf\u6280\u672f\uff0c\u5982 DPO \u548c ITA 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