{"id":1187,"date":"2023-02-09T10:14:29","date_gmt":"2023-02-09T02:14:29","guid":{"rendered":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1187"},"modified":"2023-02-09T10:15:19","modified_gmt":"2023-02-09T02:15:19","slug":"%e9%9b%aa%e4%b8%ad%e9%80%81%e7%82%ad%e8%bf%98%e6%98%af%e9%94%a6%e4%b8%8a%e6%b7%bb%e8%8a%b1-%e5%9f%ba%e4%ba%8e%e9%9d%b6%e6%a0%87%e7%bb%93%e6%9e%84%e7%9a%84%e8%99%9a%e7%ad%9b%e4%b8%ba","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1187","title":{"rendered":"\u96ea\u4e2d\u9001\u70ad\u8fd8\u662f\u9526\u4e0a\u6dfb\u82b1\u2014\u2014\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u865a\u7b5b\u4e3a\u65b0\u836f\u7814\u53d1\u8d21\u732e\u4e86\u4ec0\u4e48\uff1f"},"content":{"rendered":"\n

\u3010VIP\u6765\u7a3f\u3011\u5317\u751f\u6240\u9ec4\u725b\u8bfe\u9898\u7ec4Int J Mol Sci\u8bba\u6587\uff1a\u96ea\u4e2d\u9001\u70ad\u8fd8\u662f\u9526\u4e0a\u6dfb\u82b1\u2014\u2014\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u865a\u7b5b\u4e3a\u65b0\u836f\u7814\u53d1\u8d21\u732e\u4e86\u4ec0\u4e48\uff1f<\/p>\n\n\n\n


ComputArt\u8ba1\u7b97\u6709\u4e50\u8da3<\/a> 2023-01-16 10:26 \u53d1\u8868\u4e8e\u4e0a\u6d77<\/p>\n\n\n\n


\u4e0a\u4e16\u7eaa80\u5e74\u4ee3\u521d\uff0c\u521d\u51fa\u8305\u5e90\u7684\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u5206\u5b50\u8bbe\u8ba1 (Computer-aided Drug Design, CADD) \u88ab\u5bc4\u4e88\u539a\u671b\uff0c\u300a\u8d22\u5bcc\u300b\u6742\u5fd7\u4ee5\u201cNext Industrial Revolution: Designing Drugs by Computer at Merck\u201d\u7684\u6807\u9898\u76db\u8d5e\u4e3a\u5de5\u4e1a\u9769\u547d\u3002\u6597\u8f6c\u661f\u79fb\uff0c\u8fd1\u5e74\u6765\u5174\u8d77\u7684\u4eba\u5de5\u667a\u80fd\u8f85\u52a9\u836f\u7269\u8bbe\u8ba1\uff08AIDD\uff09\u8fc5\u901f\u5f97\u5230\u8d44\u672c\u7684\u8ffd\u6367\uff0c\u625b\u8d77\u98a0\u8986\u836f\u7269\u7814\u53d1\u7684\u5927\u65d7\uff0c\u7ed9\u4eba\u4e00\u79cd\u4f3c\u66fe\u76f8\u8bc6\u7684\u611f\u89c9\u3002<\/p>\n\n\n\n

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\u65b0\u4e16\u7eaa\u8fc7\u53bb\u8fd9\u5341\u4e94\u5e74\uff0c\u968f\u7740\u8ba1\u7b97\u80fd\u529b\u7684\u5927\u5e45\u63d0\u9ad8\u3001\u65b0\u7b97\u6cd5\u7684\u53d1\u5c55\u4ee5\u53ca\u5b9e\u6218\u7ecf\u9a8c\u7684\u79ef\u7d2f\uff0c\u5c24\u5176\u662f\u5927\u91cf\u836f\u7269\u9776\u6807\u7ed3\u6784\u7684\u89e3\u6790\u548c\u7b5b\u9009\u5316\u5408\u7269\u6570\u636e\u5e93\u89c4\u6a21\u7684\u8fc5\u731b\u589e\u957f\uff0c\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u5206\u5b50\u8bbe\u8ba1\uff0c\u7279\u522b\u662f\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u5f00\u59cb\u9010\u6b65\u53d1\u529b\uff0c\u4f34\u968f\u7740\u4eba\u5de5\u667a\u80fd\u7684\u58f0\u97f3\uff0c\u4f3c\u4e4e\u53c8\u8981\u91cd\u56de\u821e\u53f0\u4e2d\u592e\uff0c\u4e00\u65f6\u95f4\u70ed\u95f9\u975e\u51e1\uff0c\u767d\u7c73\u7c92\u53c8\u6210\u4e86\u767d\u6708\u5149\u3002<\/p>\n\n\n\n

\u5c06\u6765\uff0c\u662f\u91cd\u8e48\u8986\u8f99\uff0c\u8fd8\u662f\u4e00\u5f80\u65e0\u524d\uff1f<\/p>\n\n\n\n

\u592b\u4ee5\u94dc\u4e3a\u955c\uff0c\u53ef\u4ee5\u6b63\u8863\u51a0\uff1b\u4ee5\u53f2\u4e3a\u955c\uff0c\u53ef\u4ee5\u77e5\u5174\u66ff\uff1b\u4ee5\u4eba\u4e3a\u955c\uff0c\u53ef\u4ee5\u660e\u5f97\u5931\u3002<\/p>\n\n\n\n

\u8ba4\u771f\u5730\u5ba2\u89c2\u5730\u56de\u6eaf\u8fd9\u5341\u4e94\u5e74\u6765\u865a\u62df\u7b5b\u9009\u6280\u672f\u7684\u53d1\u5c55\u60c5\u51b5\uff0c\u5230\u5e95\u662f\u865a\u80d6\u8fd8\u662fstrong\uff0c\u624d\u80fd\u5bf9\u8fd9\u9879\u6280\u672f\u7684\u8d70\u5411\u548c\u4ef7\u503c\u505a\u51fa\u53ef\u9760\u5224\u65ad\u3002\u865a\u62df\u7b5b\u9009\u4f5c\u4e3a\u7efc\u5408\u6027\u7684\u6280\u672f\uff0c\u8bc4\u4ef7\u6807\u51c6\u6709\u5f88\u591a\uff0c\u4e5f\u6709\u591a\u7bc7\u7efc\u8ff0\u6216\u7814\u7a76\u6587\u732e\u4ece\u5404\u4e2a\u65b9\u9762\u8fdb\u884c\u8fc7\u6bd4\u8f83\uff0c\u5305\u62ec\u7b97\u6cd5\u3001\u901f\u5ea6\u3001\u51c6\u786e\u6027\u3001\u8f6f\u4ef6\u6613\u7528\u6027\u548c\u6570\u636e\u96c6\u7b49\u7b49\u3002\u6211\u4eec\u77e5\u9053\uff0c\u5b9e\u8df5\u662f\u68c0\u9a8c\u771f\u7406\u7684\u552f\u4e00\u6807\u51c6\uff0c\u68c0\u9a8c\u6280\u672f\u4e5f\u662f\u5982\u6b64\u3002\u865a\u62df\u7b5b\u9009\u4ece\u8bde\u751f\u4e4b\u521d\u5c31\u4f5c\u4e3a\u5b9e\u7528\u6280\u672f\uff0c\u5728\u8fd9\u5341\u4e94\u5e74\u7684\u5b9e\u8df5\u4e2d\uff0c\u5b83\u7a76\u7adf\u771f\u6b63\u4e3a\u65b0\u836f\u7814\u53d1\u4ea4\u4ed8\u4e86\u4ec0\u4e48\uff1f<\/p>\n\n\n\n

\u6700\u8fd1\uff0c\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\/\u6e05\u534e\u5927\u5b66\u751f\u7269\u533b\u5b66\u4ea4\u53c9\u7814\u7a76\u9662\u7684\u9ec4\u725b\u7814\u7a76\u7ec4\u5728Int. J. Mol. Sci.\u6742\u5fd7\u5e94\u9080\u53d1\u8868\u4e86\u9898\u4e3a\u201cA Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years\u201d\u7684\u7efc\u8ff0\u6027\u6587\u7ae0 [Int. J. Mol. Sci., 2022, 23(24),15961]\u3002\u6587\u7ae0\u4e2d\u7cfb\u7edf\u68b3\u7406\u4e86\u8fc7\u53bb\u5341\u4e94\u5e74\u91cc\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\uff08Structure-based virtual screening, SBVS\uff09\u7684\u6587\u732e\uff0c\u5373\u91c7\u7528\u5206\u5b50\u5bf9\u63a5\u7684\u65b9\u6cd5\u4ece\u5927\u89c4\u6a21\u7684\u5316\u5408\u7269\u5e93\u4e2d\u6311\u9009\u51fa\u80fd\u591f\u4e0e\u9776\u70b9\u86cb\u767d\u7ed3\u5408\u53e3\u888b\u76f8\u5339\u914d\u7684\u5c0f\u5206\u5b50\uff0c\u5e76\u8fdb\u884c\u4e86\u4e25\u683c\u7684\u751f\u7269\u5b66\u9a8c\u8bc1\u7684419\u7bc7\u6587\u732e\u3002\u9057\u61be\u7684\u662f\u6211\u4eec\u80fd\u6536\u96c6\u7684\u8d44\u6599\u4ec5\u9650\u4e8e\u5df2\u62a5\u5bfc\u7684\u6587\u732e\u6765\u6e90\uff0c\u65e0\u6cd5\u5bf9\u5de5\u4e1a\u754c\u6ca1\u6709\u53d1\u8868\u7684SBVS\u7684\u5b9e\u8df5\u5e94\u7528\u8fdb\u884c\u5408\u7406\u8bc4\u4f30\u3002\u7136\u800c\uff0c\u6211\u4eec\u7684\u5206\u6790\u7ed3\u679c\u5c06\u6709\u52a9\u4e8e\u8bfb\u8005\u5efa\u7acb\u8d77\u5bf9SBVS\u7684\u6574\u4f53\u8ba4\u8bc6\uff0c\u5e76\u4e14\u5229\u7528\u7b80\u5355\u7684\u89c4\u5219\u5c31\u80fd\u5224\u65ad\u67d0\u9879\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u7684\u96be\u5ea6\u9ad8\u4f4e\u548c\u8d28\u91cf\u597d\u574f\u3002<\/p>\n\n\n\n

\u4ece\u771f\u5b9e\u4e16\u754c\u65b0\u836f\u7814\u53d1\u7684\u89d2\u5ea6\u51fa\u53d1\uff0c\u5224\u65ad\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u7684\u6807\u51c6\u5f88\u7b80\u5355\u2014\u2014\u9776\u65b0\u82d7\u65b0\uff0c\u524d\u77bb\u53ef\u8bc1\uff1a<\/p>\n\n\n\n

  1. \u9776\u70b9\u7684\u65b0\u9896\u6027\u3002\u7814\u7a76\u8d8a\u5c11\u7684\u9776\u70b9\uff0c\u5df2\u77e5\u7684\u5c0f\u5206\u5b50\u914d\u4f53\u5c31\u8d8a\u5c11\uff0c\u865a\u62df\u7b5b\u9009\u627e\u5230\u82d7\u5934\u5316\u5408\u7269\uff08Hit\uff09\u7684\u96be\u5ea6\u5c31\u8d8a\u5927\uff0c\u56e0\u4e3a\u7f3a\u4e4f\u53ef\u53c2\u8003\u7684\u5316\u5b66\u7ed3\u6784\u7c7b\u578b\u3001\u6784\u6548\u5173\u7cfb\u4ee5\u53ca\u9776\u70b9\u7ed3\u5408\u8154\u7a74\u5173\u952e\u4f5c\u7528\u6b8b\u57fa\u7b49\u4fe1\u606f\u3002\u4f46\u662f\uff0c\u65b0\u9776\u70b9\u7684\u5f00\u53d1\u624d\u662f\u836f\u7269\u7814\u53d1\u7684\u6e90\u6cc9\uff0c\u662f\u7687\u51a0\u4e0a\u7684\u660e\u73e0\u3002<\/li>
  2. \u82d7\u5934\u5316\u5408\u7269\u7684\u9aa8\u67b6\u65b0\u9896\u6027\u3002\u4e0e\u9776\u70b9\u5df2\u6709\u5c0f\u5206\u5b50\u914d\u4f53\u76f8\u4f3c\u7684\u82d7\u5934\u5316\u5408\u7269\uff0c\u5e76\u4e0d\u80fd\u8ba9\u836f\u5316\u5b66\u5bb6\u611f\u5230\u5174\u594b\uff0c\u56e0\u4e3a\u7ed3\u6784\u4fee\u9970\u672c\u6765\u5c31\u662f\u836f\u5316\u5b66\u5bb6\u7684\u4e13\u957f\u3002\u5dee\u5f02\u5316\u7684\u9aa8\u67b6\u5728\u9009\u62e9\u6027\u7b49\u5404\u4e2a\u65b9\u9762\u7684\u7279\u6027\u6709\u52a9\u4e8e\u56de\u7b54\u4ee5\u524d\u5316\u5408\u7269\u65e0\u6cd5\u7814\u7a76\u7684\u751f\u7269\u5b66\u95ee\u9898\uff0c\u800c\u865a\u62df\u7b5b\u9009\u7684\u4ef7\u503c\u5728\u4e8e\u80fd\u591f\u63d0\u4f9b\u5168\u65b0\u9aa8\u67b6\uff0c\u628a\u56e2\u961f\u5e26\u5230\u4e0d\u4e00\u6837\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u4ece\u800c\u63a2\u7d22\u672a\u77e5\u7684\u751f\u7269\u5b66\u6548\u5e94\u3002<\/li>
  3. \u524d\u77bb\u6027\u3002\u91cd\u8981\u7684\u662f\u9884\u6d4b\uff0c\u53d1\u73b0\u9776\u6807\u4ee5\u524d\u672a\u77e5\u7684\u5c0f\u5206\u5b50\u914d\u4f53\uff1b\u800c\u4e0d\u662f\u56de\u6eaf\uff0c\u91cd\u73b0\u9776\u6807\u67d0\u7c7b\u5df2\u77e5\u7684\u5c0f\u5206\u5b50\u914d\u4f53\uff0c\u4ec5\u4ec5\u662f\u5bf9\u6240\u7528\u7684\u8ba1\u7b97\u5de5\u5177\u7684\u9a8c\u8bc1\u800c\u5df2\u3002\u4f46\u9884\u6d4b\u4e0d\u7b49\u4e8e\u628a\u865a\u62df\u7b5b\u9009\u7684\u5f97\u5206\u62ff\u53bb\u548c\u5c0f\u5206\u5b50\u6d3b\u6027\u6570\u636e\u505a\u7ebf\u6027\u56de\u5f52\uff0c\u5728\u76ee\u524d\u865a\u62df\u7b5b\u9009\u7684\u8ba1\u7b97\u7cbe\u5ea6\u4e0b\uff0c\u6709\u6548\u5730\u533a\u5206\u9633\u6027\u9634\u6027\u624d\u662f\u865a\u62df\u7b5b\u9009\u7528\u6b66\u4e4b\u5904\u3002<\/li>
  4. \u751f\u7269\u5b66\u9a8c\u8bc1\u5de5\u4f5c\u3002All models are wrong, but some are useful\uff08\u6240\u6709\u6a21\u578b\u90fd\u662f\u9519\u7684\uff0c\u4f46\u5176\u4e2d\u6709\u4e9b\u662f\u6709\u7528\u7684\uff09\u3002\u865a\u62df\u7b5b\u9009\u4e5f\u53ea\u662f\u6a21\u578b\uff0c\u9700\u8981\u4e25\u683c\u7684\u751f\u7269\u5b66\u9a8c\u8bc1\uff0c\u4f8b\u5982\u9176\u6d3b\u6d4b\u5b9a\u3001\u70ed\u529b\u5b66\u6216\u52a8\u529b\u5b66\u7684\u7ed3\u5408\u3001\u590d\u5408\u7269\u5b9e\u9a8c\u7ed3\u6784\u3001\u7ec6\u80de\u6d3b\u6027\u548c\u52a8\u7269\u836f\u6548\u6a21\u578b\u7b49\u7b49\u3002\u751f\u7269\u5b66\u9a8c\u8bc1\u5de5\u4f5c\u7684\u6df1\u5ea6\uff0c\u51b3\u5b9a\u4e86\u865a\u62df\u7b5b\u9009\u6240\u80fd\u5c55\u73b0\u7684\u4ef7\u503c\u3002<\/li><\/ol>\n\n\n\n

    \u81f3\u4e8e\u5176\u4ed6\u8bc4\u4ef7\u865a\u62df\u7b5b\u9009\u7684\u6807\u51c6\uff0c\u8b6c\u5982Hit rate\uff0c\u82d7\u5934\u5316\u5408\u7269\u6d3b\u6027\u7b49\uff0c\u5176\u5b9e\u5bf9\u771f\u5b9e\u4e16\u754c\u65b0\u836f\u7814\u53d1\u5f71\u54cd\u4e0d\u5927\u3002Hit rate\u5728\u4e0d\u540c\u9776\u70b9\u548c\u4e0d\u540c\u5316\u5408\u7269\u5e93\u5343\u5dee\u4e07\u522b\uff0c\u6ca1\u6709\u7edf\u4e00\u7684\u5224\u65ad\u6807\u51c6\u3002\u5bf9\u4e8e\u7814\u7a76\u8f83\u591a\u7684\u8001\u9776\u70b9\uff0c\u518d\u9ad8\u7684Hit rate\u4e5f\u6ca1\u6709\u592a\u5927\u7684\u610f\u4e49\uff0c\u800c\u5bf9\u4e8e\u7814\u7a76\u5f88\u5c11\u7684\u65b0\u9776\u70b9\uff0c\u5373\u4f7f\u4ece\u4e0a\u4ebf\u5316\u5408\u7269\u5e93\u91cc\u627e\u5230\u4e00\u4e2a\u4e24\u4e2a\u82d7\u5934\u5316\u5408\u7269\u4e5f\u662f\u5927\u529f\u4e00\u4ef6\u3002\u82d7\u5934\u5316\u5408\u7269\u7684\u6d3b\u6027\u627e\u5230\u03bcM\u7ea7\u522b\u7684\u5c0f\u5206\u5b50\u914d\u4f53\u5373\u53ef\u6ee1\u8db3\u4e0b\u4e00\u6b65\u7ed3\u6784\u4f18\u5316\u5de5\u4f5c\u3002\u865a\u62df\u7b5b\u9009\u80fd\u627e\u5230nM\u7ea7\u522b\u7684\u5c0f\u5206\u5b50\u914d\u4f53\uff0c\u5374\u662f\u53ef\u9047\u800c\u4e0d\u6c42\u7684\u4e8b\u60c5\u3002<\/p>\n\n\n\n

    \u90a3\u4e48\u57fa\u4e8e\u6b64\uff0c\u8fd9\u5341\u4e94\u5e74\u6765\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\uff0c\u5230\u5e95\u8fbe\u5230\u4e86\u4ec0\u4e48\u6837\u7684\u6c34\u5e73\uff1f<\/p>\n\n\n\n

    \u9996\u5148\uff0c\u6211\u4eec\u53d1\u73b070%\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u662f\u9776\u5411\u9176\uff0c\u5305\u62ec\u6fc0\u9176\u3001\u86cb\u767d\u9176\u3001\u78f7\u9178\u9176\u548c\u5176\u4ed6\u9176\uff0c\u5176\u6b21\u662f\u819c\u53d7\u4f53\u3001\u6838\u53d7\u4f53\u548c\u8f6c\u5f55\u56e0\u5b50\u3002\u4ee4\u4eba\u5403\u60ca\u7684\u662f\uff0c\u8d85\u8fc750%\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u662f\u9488\u5bf9\u5df2\u6709\u975e\u5e38\u591a\u5c0f\u5206\u5b50\u914d\u4f53\u7684\u8001\u9776\u6807\uff08\u5df2\u77e5\u5c0f\u5206\u5b50\u914d\u4f53\u6570\u91cf\u8d85\u8fc7100\uff09\uff0c\u53ea\u6709~20%\u7684\u5de5\u4f5c\u662f\u9488\u5bf9\u7814\u7a76\u8f83\u5c11\u7684\u65b0\u9776\u6807\uff08\u5df2\u77e5\u5c0f\u5206\u5b50\u914d\u4f53\u6570\u91cf\u5c11\u4e8e10\uff09\uff08Figure 1\uff09\u3002\u622a\u81f32020\u5e7410\u6708\uff0c\u53ea\u670910%\u7684\u4eba\u7c7b\u9776\u6807\u6709\u5df2\u83b7\u5f97\u6279\u51c6\u7684\u836f\u7269\u6216\u5df2\u77e5\u5c0f\u5206\u5b50\u914d\u4f53\u3002\u7531\u6b64\u53ef\u89c1\uff0c15\u5e74\u6765\u865a\u62df\u7b5b\u9009\u5bf9\u4e8e\u6269\u5c55\u53ef\u6210\u836f\u9776\u6807\u7684\u8d21\u732e\u5e76\u4e0d\u5927\u3002\u4f46\u662f\uff0c\u53ea\u6709\u9488\u5bf9\u5168\u65b0\u9776\u6807\uff0c\u5c24\u5176\u662f\u5f88\u96be\u5f00\u53d1\u51fa\u9ad8\u901a\u91cf\u751f\u7269\u6d3b\u6027\u7b5b\u9009\u7684\u5168\u65b0\u9776\u6807\uff0c\u901a\u8fc7\u865a\u62df\u7b5b\u9009\u53d1\u73b0\u548c\u63d0\u4f9b\u751f\u7269\u6d3b\u6027\u5316\u5408\u7269\u4f5c\u4e3a\u5316\u5b66\u63a2\u9488\u7814\u7a76\u7ec6\u80de\u548c\u751f\u7269\u4f53\u4e2d\u7684\u9776\u6807\u529f\u80fd\uff0c\u624d\u80fd\u771f\u6b63\u4e3a\u65b0\u836f\u7814\u53d1\u505a\u51fa\u9776\u70b9\u9a8c\u8bc1\u548c\u63d0\u4f9b\u82d7\u5934\u5316\u5408\u7269\u7684\u91cd\u8981\u8d21\u732e\u3002<\/p>\n\n\n\n

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

    \u5176\u6b21\uff0c\u5bf9\u4e8e\u5927\u5bb6\u5173\u5fc3\u7684\u7528\u4ec0\u4e48\u6837\u7684\u8f6f\u4ef6\u6765\u505a\u865a\u62df\u7b5b\u9009\u6bd4\u8f83\u597d\u7684\u95ee\u9898\uff0c\u6211\u4eec\u6ca1\u6709\u53d1\u73b0\u5bf9\u63a5\u8f6f\u4ef6\u79cd\u7c7b\u4e0e\u5316\u5408\u7269\u6d3b\u6027\u6216\u8005Hit rate\u6709\u5173\u8054\u6027\u3002\u4f46\u5982\u679c\u6bd4\u8f83\u5927\u89c4\u6a21\u5316\u5408\u7269\u5e93\uff08\u5206\u5b50\u5e93\u89c4\u6a21>1000\u4e07\uff09\u865a\u62df\u7b5b\u9009\uff0c\u6211\u4eec\u53d1\u73b0DOCK 3\u7cfb\u5217\u56e0\u4e3a\u901f\u5ea6\u5feb\u4e14\u5b66\u672f\u514d\u8d39\u7b49\u539f\u56e0\uff0c\u5728\u5b9e\u8df5\u4e2d\u6709\u66f4\u591a\u7684\u6210\u529f\u6848\u4f8b\u62a5\u5bfc\uff08Table 2\uff09\uff0c\u7279\u522b\u662f\u5bf9\u4e8e\u8d85\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\uff08\u5206\u5b50\u5e93\u89c4\u6a21\u8fc7\u4ebf\uff09\u3002\u8d85\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\u4e4b\u6240\u4ee5\u91cd\u8981\uff0c\u6b63\u5982\u76f8\u6bd4\u4e8e\u6e56\u6cca\u6cb3\u6d41\uff0c\u5728\u5e7f\u9614\u7684\u5927\u6d77\u91cc\u6211\u4eec\u66f4\u6709\u53ef\u80fd\u53d1\u73b0\u5168\u65b0\u7269\u79cd\uff0c\u8d85\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\u6709\u6f5c\u529b\u627e\u5230\u5168\u65b0\u7ed3\u6784\u548c\u9ad8\u6d3b\u6027\u82d7\u5934\u5316\u5408\u7269\uff0c\u4f8b\u5982\u5728\u865a\u62df\u7b5b\u90091.38\u4ebf\u4e2a\u5316\u5408\u7269\u7684\u9879\u76ee\u4e2d\uff0c\u53d1\u73b0\u7684D4\u591a\u5df4\u80fa\u53d7\u4f53\u7684\u82d7\u5934\u5316\u5408\u7269\u663e\u793a\u51fa\u6bd4\u5148\u524d\u62a5\u9053\u66f4\u597d\u7684\u751f\u7269\u6d3b\u6027\u3002\u8d85\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\u6709\u671b\u6210\u4e3a\u65b0\u836f\u7814\u53d1\u7684\u6709\u529b\u5de5\u5177\u3002<\/p>\n\n\n\n

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

    \u7b2c\u4e09\uff0c\u4ece\u865a\u62df\u7b5b\u9009\u627e\u5230\u7684\u82d7\u5934\u5316\u5408\u7269\u5206\u6790\u5f97\u77e5\uff08Figure 3\uff09\uff0c\u865a\u62df\u7b5b\u9009\u5728\u5927\u591a\u6570\u5de5\u4f5c\u4e2d\u5e76\u6ca1\u6709\u53d1\u73b0\u9ad8\u6d3b\u6027\u7684\u82d7\u5934\u5316\u5408\u7269\uff0c\u5c24\u5176\u662f\u5168\u65b0\u9776\u6807\uff0c\u4ee5\u03bcM\u7ea7\u522b\u7684\u66f4\u4e3a\u5e38\u89c1\uff1b\u4f46\u865a\u62df\u7b5b\u9009\u6240\u53d1\u73b0\u7684\u82d7\u5934\u5316\u5408\u7269\u5374\u4e0e\u5df2\u77e5\u914d\u4f53\u5c0f\u5206\u5b50\u5728\u5316\u5b66\u7ed3\u6784\u4e0a\u6709\u8f83\u5927\u5dee\u5f02\uff0c\u5373\u4f7f\u5bf9\u4e8e\u90a3\u4e9b\u5df2\u7ecf\u6709\u8d85\u8fc71\u4e07\u4e2a\u5df2\u77e5\u5c0f\u5206\u5b50\u914d\u4f53\u7684\u8001\u9776\u70b9\uff0c\u6bd4\u5982PI3K, SIGMAR1\u548cNTRK1\u7b49, \u865a\u62df\u7b5b\u9009\u4ecd\u7136\u80fd\u591f\u627e\u5230\u591a\u79cd\u7ed3\u6784\u65b0\u9896\u7684\u82d7\u5934\u5316\u5408\u7269\u3002\u5728\u771f\u5b9e\u4e16\u754c\u7684\u836f\u7269\u7814\u53d1\u4e2d\uff0c\u82d7\u5934\u5316\u5408\u7269\u7ed3\u6784\u7684\u65b0\u9896\u6027\u3001\u591a\u6837\u6027\u548c\u53ef\u6269\u5c55\u6027\uff0c\u4e0e\u6d3b\u6027\u76f8\u6bd4\uff0c\u5bf9\u4e8e\u9879\u76ee\u6210\u529f\u63a8\u8fdb\u66f4\u4e3a\u5173\u952e\u3002\u865a\u62df\u7b5b\u9009\u7684\u4ef7\u503c\u4e4b\u4e00\u662f\u63d0\u4f9b\u7684\u65b0\u9aa8\u67b6\u7ed3\u6784\u5177\u6709\u65b0\u7269\u7406\u5316\u5b66\u548c\u836f\u6548\u6027\u8d28\uff0c\u5e2e\u52a9\u56e2\u961f\u66f4\u597d\u5730\u63a2\u7d22\u4ee5\u524d\u5316\u5408\u7269\u65e0\u6cd5\u89e6\u53ca\u7684\u9776\u70b9\u65b0\u751f\u7269\u5b66\u529f\u80fd\u3002\u865a\u62df\u7b5b\u9009\u5728\u65b0\u836f\u7814\u53d1\u6269\u5c55\u5316\u5408\u7269\u65b0\u9aa8\u67b6\u7a7a\u95f4\u4e0a\u5df2\u7ecf\u505a\u51fa\u4e86\u91cd\u8981\u8d21\u732e\u3002<\/p>\n\n\n\n

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

    \u7b2c\u56db\uff0c\u865a\u62df\u7b5b\u9009\u7684\u7ed3\u679c\u9700\u8981\u8fdb\u884c\u4e25\u683c\u7684\u751f\u7269\u5b66\u9a8c\u8bc1\u3002\u7f3a\u4e4f\u751f\u7269\u5b66\u9a8c\u8bc1\u7684\u8ba1\u7b97\u9884\u6d4b\uff0c\u65e0\u6cd5\u5bf9\u771f\u5b9e\u4e16\u754c\u7684\u65b0\u836f\u7814\u53d1\u4ea7\u751f\u5f71\u54cd\uff0c\u86cb\u767d\u548c\u5c0f\u5206\u5b50\u7684\u5f62\u72b6\u5339\u914d\u6210\u4e86\u4fc4\u7f57\u65af\u65b9\u5757\u6e38\u620f\uff0c\u8fd8\u662f\u7f3a\u4e4f\u8da3\u5473\u6027\u7684\u90a3\u79cd\u3002\u8bb0\u5fc6\u72b9\u65b0\u7684\u662f2020\u5e74\u65b0\u51a0\u7206\u53d1\u4e4b\u521d\uff0c\u56fd\u5185\u5916\u591a\u5bb6\u79d1\u7814\u673a\u6784\u548c\u516c\u53f8\u7eb7\u7eb7\u51fa\u573a\uff0c\u5404\u79cd\u8ba1\u7b97\u9884\u6d4b\u3001\u201c\u8001\u836f\u65b0\u7528\u201d\uff0c\u4e00\u65f6\u95f4\u8ba1\u7b97\u65e0\u6240\u4e0d\u80fd\uff0c\u201c\u795e\u836f\u201d\u5929\u5929\u90fd\u6709\u3002\u865a\u62df\u7b5b\u9009\u7684\u7ed3\u679c\u901a\u8fc7\u7efc\u5408\u5b9e\u9a8c\u8fdb\u884c\u9a8c\u8bc1\uff0c\u5305\u62ec\u4f46\u4e0d\u9650\u4e8e\u7ed3\u6784\u3001\u751f\u5316\u3001\u7ec6\u80de\u529f\u80fd\u548c\u4f53\u5185\u6d4b\u8bd5\u3002\u590d\u5408\u7269\u7ed3\u6784\u7684\u786e\u5b9a\u662f\u8bc4\u4f30\u7ed3\u5408\u6a21\u5f0f\u7684\u91d1\u6807\u51c6\u3002\u6211\u4eec\u5206\u6790\u4e86252\u4e2a\u5177\u6709\u8f83\u597d\u7ed3\u6784\u65b0\u9896\u6027(Tc < 0.4)\u7684\u5bf9\u63a5\u7b5b\u9009\uff0c\u53d1\u73b017.1%\u7684\u7814\u7a76\u89e3\u6790\u4e86\u590d\u5408\u7269\u6676\u4f53\u7ed3\u6784\uff0c65.8%\u7684\u7814\u7a76\u8fdb\u884c\u4e86\u7ec6\u80de\u6d3b\u6027\u5b9e\u9a8c\uff0c\u53ea\u67099.5%\u7684\u7814\u7a76\u8fdb\u884c\u52a8\u7269\u836f\u6548\u8bd5\u9a8c\u3002\u8868\u683c3\u91cc\u5217\u51fa\u4e86\u82d7\u5934\u5316\u5408\u7269\u65b0\u9896\u6027\u5f3a\u4e14\u8fdb\u884c\u4e86\u7efc\u5408\u751f\u7269\u5b66\u9a8c\u8bc1\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\uff0c\u7136\u800c\u7c7b\u4f3c\u5de5\u4f5c\u5728\u8fc7\u53bb15\u5e74\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u4e2d\u5360\u6bd4\u975e\u5e38\u5c11\uff0c\u8bf4\u660e\u8ba1\u7b97\u9884\u6d4b\u548c\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u878d\u5408\u4ecd\u7136\u7a00\u7f3a\uff0c\u5982\u4f55\u6253\u901a\u201c\u8ba1\u7b97\u201d\u548c\u201c\u5b9e\u9a8c\u201d\u7684\u4efb\u7763\u4e8c\u8109\u662f\u4ea7\u4e1a\u754c\u6025\u9700\u601d\u8003\u548c\u89e3\u51b3\u7684\u95ee\u9898\u3002\u5177\u6709\u5ef6\u7eed\u6027\u7684\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\uff0c\u624d\u80fd\u5c55\u73b0\u865a\u62df\u7b5b\u9009\u7684\u4ef7\u503c\uff0c\u624d\u80fd\u5bf9\u771f\u5b9e\u4e16\u754c\u4e2d\u65b0\u836f\u7814\u53d1\u4ea7\u751f\u5f71\u54cd\u529b\u3002<\/p>\n\n\n\n

    \u56e0\u4e3a\u914d\u4f53\u7ed3\u5408\u4f4d\u70b9\u9ad8\u5ea6\u758f\u6c34\u6027\uff0c\u6240\u4ee5\u4f20\u7edf\u7684ACC\u6291\u5236\u5242\u7f3a\u4e4f\u6210\u836f\u6027\u3002Nimbus\u516c\u53f8\u901a\u8fc7\u5728ACC\u53d8\u6784\u7ed3\u5408\u4f4d\u70b9\u865a\u62df\u7b5b\u9009130\u4e07\u79cd\u5316\u5408\u7269\uff0c\u53d1\u73b0\u4e86\u82d7\u5934\u5316\u5408\u7269ND-022\u5bf9hACC1\u548chACC2\u7684IC50\u5206\u522b\u4e3a3.9 \u03bcM\u548c6.6 \u03bcM\u3002\u57fa\u4e8e\u89e3\u6790\u7684hACC2\u548cND-022\u590d\u5408\u7269\u6676\u4f53\u7ed3\u6784\uff0cND-630\u88ab\u5f00\u53d1\u6210\u4e3a\u4e34\u5e8a\u5019\u9009\u5316\u5408\u7269\uff0c\u6b63\u5728\u8fdb\u884c\u975e\u9152\u7cbe\u6027\u8102\u80aa\u6027\u809d\u708e\u7684II\u671f\u4e34\u5e8a\u8bd5\u9a8c\uff08NCT03449446\uff09\u3002<\/p>\n\n\n\n

    \u867d\u7136FTO\u86cb\u767d\u88ab\u8ba4\u4e3a\u662f\u8c03\u63a7\u80a5\u80d6\u548c\u4ee3\u8c22\u7684\u91cd\u8981\u9776\u6807\uff0c\u4f46\u53ef\u4ee5\u6291\u5236FTO\u9176\u6d3b\u7684\u5c0f\u5206\u5b50\u6291\u5236\u5242\u662f\u5426\u5177\u6709\u8c03\u63a7\u4ee3\u8c22\u7684\u529f\u80fd\u4e00\u76f4\u60ac\u800c\u672a\u51b3\u3002\u5317\u751f\u6240\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u901a\u8fc7\u865a\u62df\u7b5b\u9009FDA\u5df2\u6279\u51c6\u4e0a\u5e02\u7684\u836f\u7269\uff0c\u53d1\u73b0\u6069\u4ed6\u5361\u670b\u53ef\u4ee5\u9009\u62e9\u6027\u5730\u6291\u5236FTO\uff0c\u5e76\u4e14\u5728\u52a8\u7269\u836f\u6548\u6a21\u578b\u4e0a\u663e\u8457\u5730\u964d\u4f4e\u4f53\u91cd\u548c\u8840\u7cd6\u3002\u57fa\u4e8e\u865a\u62df\u7b5b\u9009\u7684\u7ed3\u679c\u548c\u540e\u7eed\u7684\u751f\u7269\u5b66\u9a8c\u8bc1\uff0c\u4fc3\u4f7f\u5f00\u5c55\u4e86\u7814\u7a76\u8005\u53d1\u8d77\u7684\u6069\u4ed6\u5361\u670b\u7528\u4e8e\u80a5\u80d6(NCT02349243) \u548c\u80c3\u80a0\u9053\u95f4\u8d28\u80bf\u7624 (NCT04006769) \u7684\u4e34\u5e8a\u7814\u7a76\u3002<\/p>\n\n\n\n

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    \u6fc0\u6d3b\u03b12AAR\u88ab\u8ba4\u4e3a\u5177\u6709\u7f13\u89e3\u75bc\u75db\u7684\u751f\u7269\u5b66\u6548\u5e94\uff0c\u4f46\u5df2\u6709\u7684\u9776\u5411\u03b12AAR\u7684\u5c0f\u5206\u5b50\u90fd\u5e26\u6709\u5f88\u5f3a\u7684\u9547\u9759\u526f\u4f5c\u7528\u3002UCSF\u7684Brian K Shoichet\u7814\u7a76\u7ec4\u901a\u8fc7\u865a\u62df\u7b5b\u90092000\u4e07fragment-like\u548c2.81\u4ebflead-like\u7684\u5c0f\u5206\u5b50\u5316\u5408\u7269\uff0c\u53d1\u73b0\u4e86\u9ad8\u6d3b\u6027\u7684\u82d7\u5934\u5316\u5408\u7269\uff0852 nM\uff09\uff0c\u800c\u4e14\u56e0\u4e3a\u9aa8\u67b6\u65b0\u9896\uff0c\u4e0e\u86cb\u767d\u4f5c\u7528\u65b9\u5f0f\u4e0d\u540c\uff0c\u5728\u52a8\u7269\u836f\u6548\u4e2d\u4e0d\u4ec5\u663e\u793a\u4e86\u836f\u6548\uff0c\u800c\u4e14\u53bb\u9664\u4e86\u9547\u9759\u7684\u526f\u4f5c\u7528\u3002<\/p>\n\n\n\n

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

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    \u5f53\u7136\uff0c\u9650\u4e8e\u7bc7\u5e45\uff0c\u6211\u4eec\u53ea\u7814\u7a76\u4e86\u57fa\u4e8e\u86cb\u767d\u7ed3\u6784\u7684\u5206\u5b50\u5bf9\u63a5\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\uff0c pharmacophore-based, machine-learning, ligand-based, QSAR model\u548cAI\u7b49\u5176\u4ed6\u5404\u7c7b\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u5e76\u672a\u5305\u542b\u5728\u5185\u3002\u4f46\u56e0\u4e3a\u8bc4\u4ef7\u865a\u62df\u7b5b\u9009\u5de5\u4f5c\u7684\u5ba2\u89c2\u6807\u51c6\u6bd4\u8f83\u660e\u786e\uff0c\u6240\u4ee5\u53ef\u4ee5\u901a\u8fc7\u68b3\u7406\u5404\u9886\u57df\u91cc\u5de5\u4f5c\u6765\u56de\u7b54\uff0c\u8fd9\u9879\u6280\u672f\u7a76\u7adf\u4e3a\u771f\u5b9e\u4e16\u754c\u7684\u65b0\u836f\u7814\u53d1\u4ea4\u4ed8\u4e86\u4ec0\u4e48\uff1f<\/p>\n\n\n\n

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    \u6240\u8c13\uff0c\u4e24\u5cb8\u733f\u58f0\u557c\u4e0d\u4f4f\uff0c\u8f7b\u821f\u5df2\u8fc7\u4e07\u91cd\u5c71\u3002<\/p>\n\n\n\n

    \u53c2\u8003\u6587\u732e<\/p>\n\n\n\n

    Hui Zhu, Yulin Zhang,Wei Li,Niu Huang. A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years. Int. J. Mol. Sci., 2022, 23(24),15961. doi: 10.3390\/ijms232415961.<\/p>\n\n\n\n

    \u8f6c\u81eaComputArt\u8ba1\u7b97\u6709\u4e50\u8da3<\/a>\u516c\u4f17\u53f7<\/p>\n","protected":false},"excerpt":{"rendered":"

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J. Mol. Sci.\u6742\u5fd7\u5e94\u9080\u53d1\u8868\u4e86\u9898\u4e3a\u201cA Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years\u201d\u7684\u7efc\u8ff0\u6027\u6587\u7ae0 [Int. J. Mol. 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