{"id":1381,"date":"2024-11-12T14:00:55","date_gmt":"2024-11-12T06:00:55","guid":{"rendered":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1381"},"modified":"2024-11-12T14:04:03","modified_gmt":"2024-11-12T06:04:03","slug":"%e5%8b%bf%e4%bb%a5%e5%96%84sampling%e5%b0%8f%e8%80%8c%e4%b8%8d%e4%b8%ba%ef%bc%9a%e5%b0%8f%e5%88%86%e5%ad%90%e6%9e%84%e8%b1%a1%e9%87%87%e6%a0%b7%e6%96%b9%e6%b3%95%e5%9c%a8%e5%88%86%e5%ad%90%e5%af%b9","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1381","title":{"rendered":"\u52ff\u4ee5\u5584(Sampling)\u5c0f\u800c\u4e0d\u4e3a\uff1a\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u4e0a\u7684\u7cfb\u7edf\u8bc4\u4f30"},"content":{"rendered":"\n

\u5728\u79d1\u5b66\u7814\u7a76\u4e2d\uff0c\u5e38\u5e38\u5b58\u5728\u5927\u95ee\u9898\u548c\u5c0f\u95ee\u9898\u4e4b\u5206\u3002\u5927\u95ee\u9898\u80fd\u591f\u66f4\u65b0\u6211\u4eec\u5bf9\u4e16\u754c\u7684\u8ba4\u77e5\uff0c\u5177\u6709\u6df1\u8fdc\u5f71\u54cd\uff0c\u4e5f\u6613\u4e8e\u83b7\u5f97\u8f83\u591a\u7684\u5173\u6ce8\u548c\u7814\u7a76\u6295\u5165\uff1b\u800c\u5c0f\u95ee\u9898\u5f80\u5f80\u56e0\u4e3a\u7f3a\u4e4f\u8f70\u52a8\u6548\u5e94\uff0c\u89e3\u51b3\u96be\u5ea6\u5374\u4e0d\u89c1\u5f97\u5c0f\uff0c\u5e38\u5e38\u5904\u4e8e\u60ac\u800c\u672a\u51b3\u7684\u72b6\u6001\u3002\u4f46\u4ece\u79d1\u5b66\u5047\u8bf4\u5230\u5e94\u7528\u843d\u5730\uff0c\u5176\u95f4\u9700\u8981\u8de8\u8d8a\u4e00\u6761\u6f2b\u957f\u4e14\u6df1\u9083\u7684\u8f6c\u5316\u7814\u7a76\u6c9f\u58d1\uff0c\u5176\u4e2d\u5927\u5c0f\u95ee\u9898\u76f8\u4e92\u4ea4\u7ec7\u3001\u5f7c\u6b64\u8f6c\u5316\u3002\u5c0f\u95ee\u9898\u7684\u7814\u7a76\u6709\u53ef\u80fd\u4e3a\u89e3\u51b3\u5927\u95ee\u9898\u63d0\u4f9b\u5173\u952e\u7ebf\u7d22\uff0c\u53cd\u4e4b\uff0c\u5927\u95ee\u9898\u7684\u89e3\u51b3\u4e5f\u53ef\u80fd\u5e26\u6765\u5bf9\u5c0f\u95ee\u9898\u7684\u5168\u65b0\u7406\u89e3\u3002\u56e0\u6b64\uff0c\u6bcf\u4e00\u4e2a\u5c0f\u95ee\u9898\u7684\u89e3\u51b3\u90fd\u662f\u79d1\u5b66\u8fdb\u6b65\u548c\u6280\u672f\u843d\u5730\u4e0d\u53ef\u6216\u7f3a\u7684\u4e00\u90e8\u5206\u3002<\/p>\n\n\n\n

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

\u5728\u8ba1\u7b97\u5316\u5b66\u9886\u57df\uff0c\u201c\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u201d\u4fbf\u662f\u8fd9\u6837\u4e00\u4e2a\u770b\u4f3c\u4e0d\u8d77\u773c\u7684\u5c0f\u95ee\u9898\uff0c\u751a\u81f3\u88ab\u90e8\u5206\u4ece\u4e1a\u4eba\u5458\u8ba4\u4e3a\u662f\u201c\u5df2\u89e3\u51b3\u7684\u79d1\u5b66\u95ee\u9898\u201d\u3002\u5728\u8fc7\u53bb\u7684\u5341\u6570\u5e74\u95f4\uff0c\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u5df2\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u836f\u7269\u7b5b\u9009\u7684\u65e9\u671f\u9636\u6bb5\u3002\u901a\u8fc7\u5206\u5b50\u5bf9\u63a5\u8fd9\u79cd\u65b9\u5f0f\uff0c\u53ef\u4ee5\u5feb\u901f\u9ad8\u6548\u5730\u8bc4\u4f30\u914d\u4f53-\u53d7\u4f53\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5904\u7406\u89c4\u6a21\u9ad8\u8fbe 10\u2079 \u7684\u5316\u5b66\u5206\u5b50\u5e93\uff0c\u5bf9\u4e8e\u53d1\u73b0\u6f5c\u5728\u7684\u7ed3\u6784\u591a\u6837\u7684\u5148\u5bfc\u5316\u5408\u7269\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u5176\u4e2d\uff0c\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u4e3a\u8bc4\u4f30\u5316\u5b66\u5c0f\u5206\u5b50\u4e0e\u53d7\u4f53\u7684\u76f8\u4e92\u4f5c\u7528\u8d4b\u4e88\u4e86\u5fc5\u8981\u7684\u67d4\u6027\uff0c\u5bf9\u865a\u62df\u7b5b\u9009\u7684\u6210\u529f\u7387\u6709\u7740\u663e\u8457\u5f71\u54cd\u3002\u76ee\u524d\uff0c\u5df2\u6709\u591a\u79cd\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5728\u201c\u6676\u4f53\u7ed3\u6784\u6784\u8c61\u518d\u73b0\u201d\u4efb\u52a1\u4e2d\u8868\u73b0\u4f18\u5f02\uff0c\u5e76\u83b7\u5f97\u4e86\u5e7f\u6cdb\u8ba4\u53ef\u3002\u4f46\u8fd9\u4e9b\u65b9\u6cd5\u7684\u591a\u6837\u6027\u548c\u51c6\u786e\u6027\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\uff0c\u5c24\u5176\u662f\u201c\u865a\u62df\u7b5b\u9009\u5206\u5b50\u5bf9\u63a5\u201d\u4efb\u52a1\u4e2d\uff0c\u7f3a\u4e4f\u7cfb\u7edf\u7684\u6d4b\u8bd5\u548c\u6bd4\u8f83\uff0c\u8fd9\u4e00\u60c5\u51b5\u9650\u5236\u4e86\u7814\u7a76\u4eba\u5458\u5bf9\u8fd9\u4e9b\u65b9\u6cd5\u7684\u9009\u62e9\u548c\u4f7f\u7528\uff0c\u6210\u4e3a\u4e00\u4e2a\u4e9f\u5f85\u89e3\u51b3\u7684\u201c\u5c0f\u95ee\u9898\u201d\u3002<\/p>\n\n\n\n

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

\u8fd1\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\u5728\u8ba1\u7b97\u5316\u5b66\u4e3b\u6d41\u671f\u520a Journal of Computational Chemistry \u4e0a\u53d1\u8868\u4e86\u9898\u4e3a \u201cAssessing Small Molecule Conformational Sampling Methods in Molecular Docking\u201d \u7684\u7814\u7a76\u8bba\u6587\u3002\u9ec4\u725b\u56e2\u961f\u501f\u52a9\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6 UCSF DOCK3.7\uff0c\u5bf9\u4e03\u79cd\u57fa\u4e8e\u4e0d\u540c\u7b97\u6cd5\u7684\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u8fdb\u884c\u4e86\u516c\u5e73\u6bd4\u8f83\uff0c\u6df1\u5165\u5206\u6790\u4e86\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u8868\u73b0\uff0c\u9610\u660e\u4e86\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u5bf9\u4e8e\u5bf9\u63a5\u7ed3\u679c\u7684\u5f71\u54cd\u3002\u7814\u7a76\u53d1\u73b0\uff0c\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u4e0e\u5176\u5728\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u5bf9\u63a5\u6027\u80fd\u4e4b\u95f4\u5b58\u5728\u663e\u8457\u5dee\u8ddd\uff0c\u5e76\u4e14\u4e0d\u540c\u91c7\u6837\u65b9\u6cd5\u5728\u4e0d\u540c\u573a\u666f\u4e2d\u7684\u5bf9\u63a5\u6548\u679c\u548c\u7b5b\u9009\u80fd\u529b\u4e5f\u5404\u6709\u5dee\u5f02\u3002\u57fa\u4e8e\u6d4b\u8bd5\u7ed3\u679c\uff0c\u4f5c\u8005\u4e3a\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u7684\u9009\u62e9\u63d0\u4f9b\u4e86\u5efa\u8bae\uff0c\u4e3a\u8fdb\u4e00\u6b65\u63d0\u5347\u6784\u8c61\u91c7\u6837\u7684\u6027\u80fd\u63d0\u51fa\u65b0\u7684\u6280\u672f\u65b9\u6848\u3002<\/p>\n\n\n\n

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

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

\u4e3a\u4e86\u5728 DOCK3.7 \u4e2d\u5bf9\u4e0d\u540c\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u8fdb\u884c\u516c\u5e73\u6bd4\u8f83\uff0c\u4f5c\u8005\u8bbe\u8ba1\u4e86 db2_converter \u5de5\u4f5c\u6d41\u7a0b\u3002\u901a\u8fc7\u7edf\u4e00\u91c7\u6837\u6570\u91cf\u7b49\u53c2\u6570\u8bbe\u5b9a\uff0c\u5e76\u5f15\u5165 PoseBusters \u6d4b\u8bd5\u5957\u4ef6\u4ee5\u8fc7\u6ee4\u4e0d\u5408\u7406\u6784\u8c61\uff0c\u8be5\u6d41\u7a0b\u80fd\u591f\u751f\u6210\u6570\u91cf\u76f8\u5f53\u4e14\u9002\u7528\u4e8e\u5bf9\u63a5\u7684\u5408\u7406\u6784\u8c61\u96c6\u3002\u968f\u540e\uff0c\u4f5c\u8005\u5728\u7c7b\u836f\u5c0f\u5206\u5b50-\u86cb\u767d\u590d\u5408\u7269\u6676\u4f53\u7ed3\u6784\u6570\u636e\u96c6 Platinum Diverse Dataset \u4e0a\uff0c\u5c06\u91c7\u6837\u6784\u8c61\u96c6\u3001\u5bf9\u63a5\u7ed3\u679c\u548c\u6676\u4f53\u7ed3\u6784\u8fdb\u884c\u5bf9\u6bd4\uff0c\u8bc4\u4f30\u4e86\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u53ca\u5176\u4e0e DOCK3.7 \u7ed3\u5408\u540e\u7684\u5bf9\u63a5\u6027\u80fd\u3002\u7ed3\u679c\u8868\u660e\uff0c\u5404\u91c7\u6837\u65b9\u6cd5\u7684\u5bf9\u63a5\u6027\u80fd\u76f8\u6bd4\u91c7\u6837\u80fd\u529b\u5747\u663e\u8457\u4e0b\u964d\u3002\u4f8b\u5982\uff0c\u8868\u73b0\u6700\u4f73\u7684 CCDC Conformer Generator \u7684\u91c7\u6837\u80fd\u529b\u4e3a 0.98\uff0c\u800c\u5176\u5bf9\u63a5\u80fd\u529b\u5219\u4e3a 0.59\u3002\u8fdb\u4e00\u6b65\u7cfb\u7edf\u5206\u6790\u5bf9\u63a5\u7ed3\u679c\u540e\uff0c\u4f5c\u8005\u53d1\u73b0\u4e0d\u540c\u91c7\u6837\u65b9\u6cd5\u4e4b\u95f4\u7684\u6027\u80fd\u5dee\u5f02\u4e3b\u8981\u6765\u6e90\u4e8e\u5bf9\u91c7\u6837\u81ea\u7531\u5ea6\uff0c\u5c24\u5176\u662f\u4e8c\u9762\u89d2\u7684\u8986\u76d6\u7a0b\u5ea6\u4e0d\u540c\u3002\u800c\u91c7\u6837\u80fd\u529b\u548c\u5bf9\u63a5\u80fd\u529b\u7684\u5dee\u5f02\u5219\u4e0e\u91c7\u6837\u80fd\u529b\u8bc4\u4f30\u6807\u51c6\u7684\u5c40\u9650\u6027\u6709\u5173\u2014\u2014\u8be5\u6807\u51c6\u5c06\u91c7\u6837\u6784\u8c61\u4e0e\u6676\u4f53\u6784\u8c61\u95f4\u7684 RMSD \u5c0f\u4e8e 2 \u00c5 \u4f5c\u4e3a\u7b26\u5408\u6807\u51c6\u7684\u5224\u636e\uff0c\u4f46\u8fd9\u79cd\u8bc4\u4f30\u672a\u80fd\u5145\u5206\u6db5\u76d6\u5f62\u6210\u5173\u952e\u76f8\u4e92\u4f5c\u7528\u7684\u5b50\u7ed3\u6784\u7ffb\u8f6c\u60c5\u51b5\u3002\u4e00\u4e9b\u6ee1\u8db3\u8be5\u6807\u51c6\u7684\u6784\u8c61\u5728\u5173\u952e\u5b50\u7ed3\u6784\u4e0a\u53d1\u751f\u4e86\u7ffb\u8f6c\uff0c\u56e0\u6b64\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\u7f3a\u4e4f\u5fc5\u8981\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5bfc\u81f4\u8bc4\u5206\u8f83\u4f4e\uff0c\u96be\u4ee5\u88ab\u7b5b\u9009\u51fa\u3002\u6b64\u5916\uff0c\u5bf9\u63a5\u80fd\u529b\u76f8\u8f83\u4e8e\u91c7\u6837\u80fd\u529b\u7684\u5927\u5e45\u4e0b\u964d\uff0c\u8fd8\u53ef\u4ee5\u90e8\u5206\u5f52\u56e0\u4e8e\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u7684\u521a\u6027\u53d7\u4f53\u5904\u7406\u3002\u4e00\u4e9b\u53ef\u80fd\u6709\u6548\u7684\u5bf9\u63a5\u6784\u8c61\u7531\u4e8e\u5206\u5b50\u95f4\u7684\u78b0\u649e\u88ab\u8fc7\u6ee4\uff0c\u4ece\u800c\u51cf\u5c11\u4e86\u5bf9\u63a5\u7684\u6210\u529f\u7387\u3002<\/p>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

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

\u4e0d\u540c\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u548c\u5bf9\u5e94\u7684\u5bf9\u63a5\u80fd\u529b<\/p>\n\n\n\n

\u4f5c\u8005\u8fd8\u5728 DUDE-Z \u6570\u636e\u96c6\u4e0a\u6d4b\u8bd5\u4e86\u5404\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\u7684\u56de\u987e\u6027\u7b5b\u9009\u80fd\u529b\u3002DUDE-Z \u6570\u636e\u96c6\u5305\u542b 43 \u4e2a\u5df2\u77e5\u86cb\u767d\u9776\u6807\uff0c\u6bcf\u4e2a\u9776\u6807\u4e0b\u6709\u6570\u5341\u4e2a\u5df2\u77e5\u6d3b\u6027\u5c0f\u5206\u5b50\uff0c\u6bcf\u4e2a\u6d3b\u6027\u5c0f\u5206\u5b50\u5bf9\u5e94 50 \u4e2a\u7269\u7406\u6027\u8d28\u76f8\u4f3c\u4f46\u7ed3\u6784\u4e0d\u540c\u7684\u8bf1\u9975\u5206\u5b50\u3002\u7b5b\u9009\u80fd\u529b\u53cd\u6620\u4e86\u5bf9\u63a5\u8f6f\u4ef6\u4ece\u5316\u5408\u7269\u5e93\u4e2d\u5bcc\u96c6\u6d3b\u6027\u5c0f\u5206\u5b50\u7684\u80fd\u529b\u3002\u6574\u4f53\u6765\u770b\uff0cConfGenX \u5c55\u73b0\u4e86\u8f83\u4f18\u7684\u56de\u987e\u6027\u7b5b\u9009\u80fd\u529b\uff0c\u5176 LogAUC \u548c EF1 \u7684\u4e2d\u4f4d\u6570\u5206\u522b\u4e3a 19.07 \u548c 8.71\u3002\u7531\u4e8e\u4e0d\u540c\u9776\u70b9\u7684\u6d3b\u6027\u5206\u5b50\u5316\u5b66\u7ed3\u6784\u5404\u5f02\uff0c\u4e14\u7ed3\u5408\u53e3\u888b\u7684\u6027\u8d28\u4e0d\u540c\uff0c\u91c7\u6837\u65b9\u6cd5\u5728\u5404\u9776\u70b9\u4e0a\u7684\u7b5b\u9009\u80fd\u529b\u8868\u73b0\u51fa\u8f83\u5927\u5dee\u5f02\u3002\u5177\u6709\u4e0d\u540c\u91c7\u6837\u504f\u597d\u7684\u65b9\u6cd5\u5728\u4e0d\u540c\u9776\u70b9\u4e0a\u5404\u81ea\u5c55\u73b0\u51fa\u6700\u4f73\u7684\u7b5b\u9009\u80fd\u529b\u3002<\/p>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

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

\u4e0d\u540c\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5bf9\u5e94\u7684\u865a\u62df\u7b5b\u9009\u80fd\u529b<\/p>\n\n\n\n

\u57fa\u4e8e\u8fd9\u4e00\u7ed3\u8bba\uff0c\u4f5c\u8005\u63a8\u6d4b\u4e0d\u540c\u91c7\u6837\u65b9\u6cd5\u7684\u7ed3\u679c\u53ef\u80fd\u5177\u6709\u4e92\u8865\u6027\u3002\u4e3a\u9a8c\u8bc1\u8fd9\u4e00\u70b9\uff0c\u4f5c\u8005\u5c1d\u8bd5\u5c06\u91c7\u6837\u65b9\u6cd5\u8fdb\u884c\u4e24\u4e24\u7ec4\u5408\uff0c\u4ee5\u8003\u5bdf\u7ec4\u5408\u91c7\u6837\u65b9\u6cd5\u5bf9\u4e0a\u8ff0\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u7684\u5f71\u54cd\u3002\u7ed3\u679c\u8868\u660e\uff0c\u5728\u5bf9\u63a5\u80fd\u529b\u548c\u7b5b\u9009\u80fd\u529b\u4e0a\uff0c\u7ec4\u5408\u91c7\u6837\u65b9\u6cd5\u80fd\u591f\u8fdb\u4e00\u6b65\u63d0\u5347\u5206\u5b50\u5bf9\u63a5\u7684\u6574\u4f53\u8868\u73b0\u3002<\/p>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

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

\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u7684\u7ec4\u5408\u80fd\u591f\u8fdb\u4e00\u6b65\u63d0\u5347\u5bf9\u63a5\u80fd\u529b\u548c\u7b5b\u9009\u80fd\u529b<\/p>\n\n\n\n

\u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u5c06\u516d\u79cd\u4f20\u7edf\u91c7\u6837\u65b9\u6cd5\uff08Omega\u3001BCL::Conf\u3001CCDC Conformer Generator\u3001ConfGenX\u3001Conformator\u3001RDKit ETKDGv3\uff09\u548c\u4e00\u79cd\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u6784\u8c61\u751f\u6210\u6a21\u578b\uff08Torsional Diffusion\uff09\u4e0e\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6 UCSF DOCK3.7 \u7ed3\u5408\uff0c\u7cfb\u7edf\u8bc4\u4f30\u4e86\u591a\u79cd\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u5bf9\u63a5\u80fd\u529b\u548c\u7b5b\u9009\u80fd\u529b\u3002\u7ed3\u679c\u663e\u793a\uff0c\u5c3d\u7ba1\u91c7\u6837\u65b9\u6cd5\u5728\u6574\u4f53\u91c7\u6837\u4e0a\u8868\u73b0\u4f18\u5f02\uff0c\u4f46\u5728\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u8868\u73b0\u5dee\u5f02\u660e\u663e\uff0c\u8fd9\u4e3b\u8981\u5f52\u56e0\u4e8e\u4e0d\u540c\u65b9\u6cd5\u5728\u53ef\u65cb\u8f6c\u952e\u7684\u4e8c\u9762\u89d2\u91c7\u6837\u8303\u56f4\u4e0a\u7684\u72ec\u7279\u504f\u597d\uff0c\u5bf9\u8fdb\u4e00\u6b65\u53d1\u5c55\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u63d0\u4f9b\u4e86\u6e05\u6670\u7684\u65b9\u6848\u3002\u7814\u7a76\u6307\u51fa\uff0c\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\uff0c\u9664\u4e86\u5173\u6ce8\u6253\u5206\u51fd\u6570\u7684\u7cbe\u5ea6\uff0c\u8fd8\u9700\u91cd\u89c6\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u7684\u6570\u91cf\u548c\u8d28\u91cf\u3002\u7ed3\u5408\u591a\u79cd\u91c7\u6837\u65b9\u6cd5\u7684\u4f18\u52bf\u6709\u671b\u8fdb\u4e00\u6b65\u63d0\u5347\u5bf9\u63a5\u8868\u73b0\u3002<\/p>\n\n\n\n

\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u7684\u535a\u58eb\u7814\u7a76\u751f\u590f\u524d\u7a0b\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\u4ed8\u79cb\u79b9\uff0c\u6c88\u6210\uff0c\u4ee5\u53ca\u632a\u5a01\u5351\u5c14\u6839\u5927\u5b66\u7684Ruth Brenk\u535a\u58eb\u3002\u8be5\u7814\u7a76\u5de5\u4f5c\u8fd8\u5f97\u5230\u4e86\u7f8e\u56fd\u52a0\u5229\u798f\u5c3c\u4e9a\u5927\u5b66\u65e7\u91d1\u5c71\u5206\u6821\u7684\u5f6d\u58eb\u660e\u535a\u58eb\u548cJohn Irwin\u535a\u58eb\u7684\u5e2e\u52a9\u3002\u8be5\u7814\u7a76\u7531\u5317\u4eac\u5e02\u79d1\u59d4\uff08Z221100007022004\uff09\u548c\u6e05\u534e\u5927\u5b66\u5171\u540c\u8d44\u52a9\u3002<\/p>\n\n\n\n

\u8bba\u6587\u94fe\u63a5<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

\u5728\u79d1\u5b66\u7814\u7a76\u4e2d\uff0c\u5e38\u5e38\u5b58\u5728\u5927\u95ee\u9898\u548c\u5c0f\u95ee\u9898\u4e4b\u5206\u3002\u5927\u95ee\u9898\u80fd\u591f\u66f4\u65b0\u6211\u4eec\u5bf9\u4e16\u754c\u7684\u8ba4\u77e5\uff0c\u5177\u6709\u6df1\u8fdc\u5f71\u54cd\uff0c\u4e5f\u6613\u4e8e\u83b7\u5f97\u8f83\u591a\u7684\u5173\u6ce8\u548c\u7814\u7a76\u6295\u5165\uff1b\u800c\u5c0f\u95ee\u9898\u5f80\u5f80\u56e0\u4e3a\u7f3a\u4e4f\u8f70\u52a8\u6548\u5e94\uff0c\u89e3\u51b3\u96be\u5ea6\u5374\u4e0d\u89c1\u5f97\u5c0f\uff0c\u5e38\u5e38\u5904\u4e8e\u60ac\u800c\u672a\u51b3\u7684\u72b6\u6001\u3002\u4f46\u4ece\u79d1\u5b66\u5047\u8bf4\u5230\u5e94\u7528\u843d\u5730\uff0c\u5176\u95f4\u9700\u8981\u8de8\u8d8a\u4e00\u6761\u6f2b\u957f\u4e14\u6df1\u9083\u7684\u8f6c\u5316\u7814\u7a76\u6c9f\u58d1\uff0c\u5176\u4e2d\u5927\u5c0f\u95ee\u9898\u76f8\u4e92\u4ea4\u7ec7\u3001\u5f7c\u6b64\u8f6c\u5316\u3002\u5c0f\u95ee\u9898\u7684\u7814\u7a76\u6709\u53ef\u80fd\u4e3a\u89e3\u51b3\u5927\u95ee\u9898\u63d0\u4f9b\u5173\u952e\u7ebf\u7d22\uff0c\u53cd\u4e4b\uff0c\u5927\u95ee\u9898\u7684\u89e3\u51b3\u4e5f\u53ef\u80fd\u5e26\u6765\u5bf9\u5c0f\u95ee\u9898\u7684\u5168\u65b0\u7406\u89e3\u3002\u56e0\u6b64\uff0c\u6bcf\u4e00\u4e2a\u5c0f\u95ee\u9898\u7684\u89e3\u51b3\u90fd\u662f\u79d1\u5b66\u8fdb\u6b65\u548c\u6280\u672f\u843d\u5730\u4e0d\u53ef\u6216\u7f3a\u7684\u4e00\u90e8\u5206\u3002 \u5728\u8ba1\u7b97\u5316\u5b66\u9886\u57df\uff0c\u201c\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u201d\u4fbf\u662f\u8fd9\u6837\u4e00\u4e2a\u770b\u4f3c\u4e0d\u8d77\u773c\u7684\u5c0f\u95ee\u9898\uff0c\u751a\u81f3\u88ab\u90e8\u5206\u4ece\u4e1a\u4eba\u5458\u8ba4\u4e3a\u662f\u201c\u5df2\u89e3\u51b3\u7684\u79d1\u5b66\u95ee\u9898\u201d\u3002\u5728\u8fc7\u53bb\u7684\u5341\u6570\u5e74\u95f4\uff0c\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u5df2\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u836f\u7269\u7b5b\u9009\u7684\u65e9\u671f\u9636\u6bb5\u3002\u901a\u8fc7\u5206\u5b50\u5bf9\u63a5\u8fd9\u79cd\u65b9\u5f0f\uff0c\u53ef\u4ee5\u5feb\u901f\u9ad8\u6548\u5730\u8bc4\u4f30\u914d\u4f53-\u53d7\u4f53\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5904\u7406\u89c4\u6a21\u9ad8\u8fbe 10\u2079 \u7684\u5316\u5b66\u5206\u5b50\u5e93\uff0c\u5bf9\u4e8e\u53d1\u73b0\u6f5c\u5728\u7684\u7ed3\u6784\u591a\u6837\u7684\u5148\u5bfc\u5316\u5408\u7269\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u5176\u4e2d\uff0c\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u4e3a\u8bc4\u4f30\u5316\u5b66\u5c0f\u5206\u5b50\u4e0e\u53d7\u4f53\u7684\u76f8\u4e92\u4f5c\u7528\u8d4b\u4e88\u4e86\u5fc5\u8981\u7684\u67d4\u6027\uff0c\u5bf9\u865a\u62df\u7b5b\u9009\u7684\u6210\u529f\u7387\u6709\u7740\u663e\u8457\u5f71\u54cd\u3002\u76ee\u524d\uff0c\u5df2\u6709\u591a\u79cd\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5728\u201c\u6676\u4f53\u7ed3\u6784\u6784\u8c61\u518d\u73b0\u201d\u4efb\u52a1\u4e2d\u8868\u73b0\u4f18\u5f02\uff0c\u5e76\u83b7\u5f97\u4e86\u5e7f\u6cdb\u8ba4\u53ef\u3002\u4f46\u8fd9\u4e9b\u65b9\u6cd5\u7684\u591a\u6837\u6027\u548c\u51c6\u786e\u6027\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\uff0c\u5c24\u5176\u662f\u201c\u865a\u62df\u7b5b\u9009\u5206\u5b50\u5bf9\u63a5\u201d\u4efb\u52a1\u4e2d\uff0c\u7f3a\u4e4f\u7cfb\u7edf\u7684\u6d4b\u8bd5\u548c\u6bd4\u8f83\uff0c\u8fd9\u4e00\u60c5\u51b5\u9650\u5236\u4e86\u7814\u7a76\u4eba\u5458\u5bf9\u8fd9\u4e9b\u65b9\u6cd5\u7684\u9009\u62e9\u548c\u4f7f\u7528\uff0c\u6210\u4e3a\u4e00\u4e2a\u4e9f\u5f85\u89e3\u51b3\u7684\u201c\u5c0f\u95ee\u9898\u201d\u3002 \u8fd1\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\u5728\u8ba1\u7b97\u5316\u5b66\u4e3b\u6d41\u671f\u520a Journal of Computational Chemistry \u4e0a\u53d1\u8868\u4e86\u9898\u4e3a \u201cAssessing Small Molecule Conformational Sampling Methods in Molecular Docking\u201d \u7684\u7814\u7a76\u8bba\u6587\u3002\u9ec4\u725b\u56e2\u961f\u501f\u52a9\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6 UCSF DOCK3.7\uff0c\u5bf9\u4e03\u79cd\u57fa\u4e8e\u4e0d\u540c\u7b97\u6cd5\u7684\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u8fdb\u884c\u4e86\u516c\u5e73\u6bd4\u8f83\uff0c\u6df1\u5165\u5206\u6790\u4e86\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u8868\u73b0\uff0c\u9610\u660e\u4e86\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u5bf9\u4e8e\u5bf9\u63a5\u7ed3\u679c\u7684\u5f71\u54cd\u3002\u7814\u7a76\u53d1\u73b0\uff0c\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u4e0e\u5176\u5728\u5bf9\u63a5\u4efb\u52a1\u4e2d\u7684\u5bf9\u63a5\u6027\u80fd\u4e4b\u95f4\u5b58\u5728\u663e\u8457\u5dee\u8ddd\uff0c\u5e76\u4e14\u4e0d\u540c\u91c7\u6837\u65b9\u6cd5\u5728\u4e0d\u540c\u573a\u666f\u4e2d\u7684\u5bf9\u63a5\u6548\u679c\u548c\u7b5b\u9009\u80fd\u529b\u4e5f\u5404\u6709\u5dee\u5f02\u3002\u57fa\u4e8e\u6d4b\u8bd5\u7ed3\u679c\uff0c\u4f5c\u8005\u4e3a\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u5c0f\u5206\u5b50\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u7684\u9009\u62e9\u63d0\u4f9b\u4e86\u5efa\u8bae\uff0c\u4e3a\u8fdb\u4e00\u6b65\u63d0\u5347\u6784\u8c61\u91c7\u6837\u7684\u6027\u80fd\u63d0\u51fa\u65b0\u7684\u6280\u672f\u65b9\u6848\u3002 \u4e3a\u4e86\u5728 DOCK3.7 \u4e2d\u5bf9\u4e0d\u540c\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u8fdb\u884c\u516c\u5e73\u6bd4\u8f83\uff0c\u4f5c\u8005\u8bbe\u8ba1\u4e86 db2_converter \u5de5\u4f5c\u6d41\u7a0b\u3002\u901a\u8fc7\u7edf\u4e00\u91c7\u6837\u6570\u91cf\u7b49\u53c2\u6570\u8bbe\u5b9a\uff0c\u5e76\u5f15\u5165 PoseBusters \u6d4b\u8bd5\u5957\u4ef6\u4ee5\u8fc7\u6ee4\u4e0d\u5408\u7406\u6784\u8c61\uff0c\u8be5\u6d41\u7a0b\u80fd\u591f\u751f\u6210\u6570\u91cf\u76f8\u5f53\u4e14\u9002\u7528\u4e8e\u5bf9\u63a5\u7684\u5408\u7406\u6784\u8c61\u96c6\u3002\u968f\u540e\uff0c\u4f5c\u8005\u5728\u7c7b\u836f\u5c0f\u5206\u5b50-\u86cb\u767d\u590d\u5408\u7269\u6676\u4f53\u7ed3\u6784\u6570\u636e\u96c6 Platinum Diverse Dataset \u4e0a\uff0c\u5c06\u91c7\u6837\u6784\u8c61\u96c6\u3001\u5bf9\u63a5\u7ed3\u679c\u548c\u6676\u4f53\u7ed3\u6784\u8fdb\u884c\u5bf9\u6bd4\uff0c\u8bc4\u4f30\u4e86\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u53ca\u5176\u4e0e DOCK3.7 \u7ed3\u5408\u540e\u7684\u5bf9\u63a5\u6027\u80fd\u3002\u7ed3\u679c\u8868\u660e\uff0c\u5404\u91c7\u6837\u65b9\u6cd5\u7684\u5bf9\u63a5\u6027\u80fd\u76f8\u6bd4\u91c7\u6837\u80fd\u529b\u5747\u663e\u8457\u4e0b\u964d\u3002\u4f8b\u5982\uff0c\u8868\u73b0\u6700\u4f73\u7684 CCDC Conformer Generator \u7684\u91c7\u6837\u80fd\u529b\u4e3a 0.98\uff0c\u800c\u5176\u5bf9\u63a5\u80fd\u529b\u5219\u4e3a 0.59\u3002\u8fdb\u4e00\u6b65\u7cfb\u7edf\u5206\u6790\u5bf9\u63a5\u7ed3\u679c\u540e\uff0c\u4f5c\u8005\u53d1\u73b0\u4e0d\u540c\u91c7\u6837\u65b9\u6cd5\u4e4b\u95f4\u7684\u6027\u80fd\u5dee\u5f02\u4e3b\u8981\u6765\u6e90\u4e8e\u5bf9\u91c7\u6837\u81ea\u7531\u5ea6\uff0c\u5c24\u5176\u662f\u4e8c\u9762\u89d2\u7684\u8986\u76d6\u7a0b\u5ea6\u4e0d\u540c\u3002\u800c\u91c7\u6837\u80fd\u529b\u548c\u5bf9\u63a5\u80fd\u529b\u7684\u5dee\u5f02\u5219\u4e0e\u91c7\u6837\u80fd\u529b\u8bc4\u4f30\u6807\u51c6\u7684\u5c40\u9650\u6027\u6709\u5173\u2014\u2014\u8be5\u6807\u51c6\u5c06\u91c7\u6837\u6784\u8c61\u4e0e\u6676\u4f53\u6784\u8c61\u95f4\u7684 RMSD \u5c0f\u4e8e 2 \u00c5 \u4f5c\u4e3a\u7b26\u5408\u6807\u51c6\u7684\u5224\u636e\uff0c\u4f46\u8fd9\u79cd\u8bc4\u4f30\u672a\u80fd\u5145\u5206\u6db5\u76d6\u5f62\u6210\u5173\u952e\u76f8\u4e92\u4f5c\u7528\u7684\u5b50\u7ed3\u6784\u7ffb\u8f6c\u60c5\u51b5\u3002\u4e00\u4e9b\u6ee1\u8db3\u8be5\u6807\u51c6\u7684\u6784\u8c61\u5728\u5173\u952e\u5b50\u7ed3\u6784\u4e0a\u53d1\u751f\u4e86\u7ffb\u8f6c\uff0c\u56e0\u6b64\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\u7f3a\u4e4f\u5fc5\u8981\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5bfc\u81f4\u8bc4\u5206\u8f83\u4f4e\uff0c\u96be\u4ee5\u88ab\u7b5b\u9009\u51fa\u3002\u6b64\u5916\uff0c\u5bf9\u63a5\u80fd\u529b\u76f8\u8f83\u4e8e\u91c7\u6837\u80fd\u529b\u7684\u5927\u5e45\u4e0b\u964d\uff0c\u8fd8\u53ef\u4ee5\u90e8\u5206\u5f52\u56e0\u4e8e\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u7684\u521a\u6027\u53d7\u4f53\u5904\u7406\u3002\u4e00\u4e9b\u53ef\u80fd\u6709\u6548\u7684\u5bf9\u63a5\u6784\u8c61\u7531\u4e8e\u5206\u5b50\u95f4\u7684\u78b0\u649e\u88ab\u8fc7\u6ee4\uff0c\u4ece\u800c\u51cf\u5c11\u4e86\u5bf9\u63a5\u7684\u6210\u529f\u7387\u3002 \u4e0d\u540c\u6784\u8c61\u91c7\u6837\u65b9\u6cd5\u7684\u91c7\u6837\u80fd\u529b\u548c\u5bf9\u5e94\u7684\u5bf9\u63a5\u80fd\u529b \u4f5c\u8005\u8fd8\u5728 DUDE-Z \u6570\u636e\u96c6\u4e0a\u6d4b\u8bd5\u4e86\u5404\u91c7\u6837\u65b9\u6cd5\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\u7684\u56de\u987e\u6027\u7b5b\u9009\u80fd\u529b\u3002DUDE-Z \u6570\u636e\u96c6\u5305\u542b 43 \u4e2a\u5df2\u77e5\u86cb\u767d\u9776\u6807\uff0c\u6bcf\u4e2a\u9776\u6807\u4e0b\u6709\u6570\u5341\u4e2a\u5df2\u77e5\u6d3b\u6027\u5c0f\u5206\u5b50\uff0c\u6bcf\u4e2a\u6d3b\u6027\u5c0f\u5206\u5b50\u5bf9\u5e94 50 \u4e2a\u7269\u7406\u6027\u8d28\u76f8\u4f3c\u4f46\u7ed3\u6784\u4e0d\u540c\u7684\u8bf1\u9975\u5206\u5b50\u3002\u7b5b\u9009\u80fd\u529b\u53cd\u6620\u4e86\u5bf9\u63a5\u8f6f\u4ef6\u4ece\u5316\u5408\u7269\u5e93\u4e2d\u5bcc\u96c6\u6d3b\u6027\u5c0f\u5206\u5b50\u7684\u80fd\u529b\u3002\u6574\u4f53\u6765\u770b\uff0cConfGenX […]<\/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,"footnotes":""},"categories":[10],"tags":[],"class_list":["post-1381","post","type-post","status-publish","format-standard","hentry","category-news"],"_links":{"self":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1381","targetHints":{"allow":["GET"]}}],"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=1381"}],"version-history":[{"count":6,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1381\/revisions"}],"predecessor-version":[{"id":1387,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=\/wp\/v2\/posts\/1381\/revisions\/1387"}],"wp:attachment":[{"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1381"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1381"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.huanglab.org.cn\/wordpress\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1381"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}