{"id":98752,"date":"2019-04-16T00:00:50","date_gmt":"2019-05-17T08:16:34","guid":{"rendered":"http:\/\/www.05921.net\/index.php\/98752\/"},"modified":"2019-05-17T16:16:35","modified_gmt":"2019-05-17T08:16:35","slug":"4724c0ebb8","status":"publish","type":"post","link":"https:\/\/www.05921.net\/index.php\/98752\/","title":{"rendered":"\u6df1\u5ea6\u5b66\u4e60\u5728\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u4e2d\u7684\u5e94\u7528"},"content":{"rendered":"
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Deep Learning in Drug Design and Discovery<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u836f\u5b66\u5b66\u62a5\uff0c2019\u5e74\uff0c\u7f51\u7edc\u9996\u53d1<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u674e\u4f1f, \u6768\u91d1\u624d, \u9ec4\u725b<\/p>\n

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\u745e\u749e\u946b(\u82cf\u5dde) \u751f\u7269\u79d1\u6280\u6709\u9650\u516c\u53f8<\/p>\n

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\u5728\u65b0\u836f\u521b\u5236\u7684\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u6240\u91c7\u7528\u7684\u591a\u79cd\u6280\u672f\u4e2d, \u6df1\u5ea6\u5b66\u4e60\u4ecd\u5904\u4e8e\u521d\u7ea7\u9636\u6bb5, \u4f46\u8fd1\u5e74\u6765\u4ee5\u5176\u72ec\u6709\u7684\u7279\u70b9, \u5f00\u59cb\u5e94\u7528\u4e8e\u865a\u62df\u5316\u5408\u7269\u5e93\u7684\u751f\u6210, \u5316\u5408\u7269\u6d3b\u6027\u3001\u4ee3\u8c22\u548c\u6bd2\u6027\u7684\u9884\u6d4b, \u4ee5\u53ca\u6709\u673a\u5408\u6210\u53cd\u5e94\u9884\u6d4b\u7b49\u591a\u4e2a\u65b9\u9762\u3002<\/span><\/p>\n

\u4e0e\u4f20\u7edf<\/span>\u7684\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u76f8\u6bd4, \u6df1\u5ea6\u5b66\u4e60\u7684\u9884\u6d4b\u80fd\u529b\u65e0\u660e\u663e\u4f18\u52bf, \u4f46\u5176\u65e0\u9700\u4eba\u5de5\u5f52\u7eb3\u603b\u7ed3\u6570\u636e\u7279\u5f81, \u800c\u662f\u5177\u6709\u5b66\u4e60\u80fd\u529b, \u81ea\u52a8<\/span>\u63d0\u53d6\u7279\u5f81\u3002\u4e0e\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8ba1\u7b97\u5316\u5b66\u76f8\u6bd4, \u6df1\u5ea6\u5b66\u4e60\u867d\u7136\u56e0\u4e3a\u5bf9\u6807\u6ce8\u660e\u6670\u7684\u5927\u6570\u636e\u96c6\u7684\u4f9d\u8d56, \u5b58\u5728\u6cdb\u5316\u80fd\u529b\u7684<\/span>\u4e0d\u8db3, \u4f46\u5176\u4ee5\u539f\u5b50\u4e3a\u4e2d\u5fc3\u8fdb\u884c\u5377\u79ef\u7684\u8868\u5f81\u5f00\u59cb\u52a9\u529b\u8ba1\u7b97\u5316\u5b66\u3002<\/span><\/p>\n

\u6df1\u5ea6\u5b66\u4e60\u4f5c\u4e3a\u65b0\u5174\u6280\u672f\u53d1\u5c55\u8fc5\u901f, \u4e0d\u4f9d\u8d56\u4e8e\u5927\u91cf\u6807\u6ce8<\/span>\u6570\u636e\u7684\u975e\u76d1\u7763\u5b66\u4e60\u7b49\u65b9\u6cd5\u5728\u9010\u6e10\u5b8c\u5584, \u6709\u671b\u80fd\u66f4\u597d\u5730\u52a9\u529b\u65b0\u53d1\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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1<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u4ece20 \u4e16\u7eaa90 \u5e74\u4ee3\u672b\u523021 \u4e16\u7eaa\u521d, \u5168\u7403\u65b0\u53d1\u6210\u529f\u7387\u6301\u7eed\u4e0b\u6ed1, \u8fdb\u5165\u4e34\u5e8aI \u671f\u7684\u5316\u5408\u726990%\u90fd\u4ee5\u5931<\/span>\u8d25\u544a\u7ec8\u3002<\/span><\/p>\n

2007 \u81f32010 \u5e74\u95f4\u6bcf\u5e74\u4ec520 \u4e2a\u5de6\u53f3\u7684\u65b0\u836f<\/span>(\u6307\u65b0\u5206\u5b50\u5b9e\u4f53, \u4e0b\u540c) \u83b7\u5f97FDA\u6279\u51c6\u4e0a\u5e02[1-3]\u3002<\/span><\/p>\n

\u9762\u5bf9\u6bcf<\/span>\u4e2a\u65b0\u836f\u5e73\u574720 \u4ebf\u7f8e\u5143\u7684\u5f00\u53d1\u8d39\u7528\u548c10 \u5e74\u4ee5\u4e0a\u7684\u7814\u53d1<\/span>\u5468\u671f[4,5], \u5404\u5927\u5236\u836f\u516c\u53f8\u5bfb\u6c42\u7684\u7a81\u7834\u53e3\u4e4b\u4e00\u662f\u5f00\u59cb\u4ece\u5927<\/span>\u4f17\u75c5\u8f6c\u5411\u4e13\u79d1\u75c5\u836f\u7269\u5f00\u53d1[2], \u8fd1\u5e74\u6765\u65b0\u53d1\u6210\u529f\u7387<\/span>\u5f00\u59cb\u56de\u5347, 2017 \u5e74\u548c2018 \u5e74FDA \u6279\u51c6\u7684\u65b0\u836f\u5404\u8fbe46<\/span>\u4e2a\u548c59 \u4e2a[6]; \u53e6\u4e00\u4e2a\u7a81\u7834\u53e3\u5219\u662f\u5bfb\u627e\u7528\u4e8e\u65b0\u53d1\u7684<\/span>\u65b0\u6280\u672f, \u5982\u9ad8\u901a\u91cf\u7b5b\u9009[7]\u3001DNA \u7f16\u7801\u5316\u5408\u7269\u5e93[8]\u3001\u8ba1\u7b97<\/span>\u673a\u8f85\u52a9\u836f\u7269\u8bbe\u8ba1[9]\u548c\u4eba\u5de5\u667a\u80fd[10]\u7b49\u3002<\/span><\/p>\n

\u5f97\u76ca\u4e8e\u8fc5\u731b\u589e\u957f<\/span>\u7684\u8ba1\u7b97\u80fd\u529b\u548c\u5927\u6570\u636e\u96c6\u7684\u5174\u8d77, \u6df1\u5ea6\u5b66\u4e60\u4f5c\u4e3a\u4eba\u5de5\u667a<\/span>\u80fd\u91cc\u673a\u5668\u5b66\u4e60\u7684\u5206\u652f, \u5f00\u59cb\u5e94\u7528\u4e8e\u751f\u7269\u533b\u836f\u9886\u57df[11-13]<\/span>_ENREF_13, \u5176\u4e2d\u5148\u5bfc\u5316\u5408\u7269\u7684\u53d1\u73b0\u4e0e\u4f18\u5316\u662f\u8fdb\u5c55\u6700<\/span>\u5feb\u7684\u9886\u57df\u4e4b\u4e00\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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2<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u6df1\u5ea6\u5b66\u4e60<\/strong><\/p>\n<\/section>\n<\/section>\n

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\u6df1\u5ea6\u5b66\u4e60(deep learning) \u662f\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u4e2d\u7684\u4eba\u5de5\u795e\u7ecf\u7f51\u7edc(artificial neural network, ANN) \u53d1\u5c55\u800c\u6765\u3002<\/span><\/p>\n

McCulloch \u7b49\u4e8e1943 \u5e74\u6700\u65e9\u63d0\u51fa\u91c7\u7528\u6570\u5b66\u6a21\u578b\u6a21\u62df\u4eba\u7c7b\u5927\u8111\u7684\u6982\u5ff5, \u5728\u6b64\u57fa\u7840\u4e0a, Rosenblatt \u4e8e1958 \u5e74\u9996\u6b21<\/span>\u53d1\u8868\u4e86\u4eba\u5de5\u795e\u7ecf\u7f51\u7edc\u7528\u4e8e\u6a21\u5f0f\u8bc6\u522b\u7684\u7b97\u6cd5, \u800c20 \u4e16\u7eaa<\/span>70 \u5e74\u4ee3\u521d, Hiller \u7b49[14]\u4fbf\u5df2\u5c06\u5176\u5e94\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u3002<\/span><\/p>\n

\u65e9<\/span>\u671f\u4eba\u5de5\u795e\u7ecf\u7f51\u7edc\u53ea\u5305\u542b\u4e09\u5c42, \u8f93\u5165\u5c42\u3001\u8f93\u51fa\u5c42\u4ee5\u53ca\u4e2d\u95f4<\/span>\u7684\u9690\u542b\u5c42\u3002\u5355\u5c42\u9690\u542b\u5c42\u8868\u8fbe\u80fd\u529b\u6709\u9650, \u53ea\u80fd\u5e94\u7528\u4e8e\u8bc6<\/span>\u522b\u624b\u5199\u6570\u5b57\u7b49\u7b80\u5355\u4efb\u52a1\u4e2d, \u591a\u5c42\u9690\u542b\u5c42\u7531\u4e8e\u68af\u5ea6\u6d88\u5931<\/span>\u7b49\u95ee\u9898\u96be\u4ee5\u8bad\u7ec3, \u4eba\u5de5\u795e\u7ecf\u7f51\u7edc\u8fdb\u5c55\u505c\u6ede[15]\u3002<\/span><\/p>\n

\u8fd1\u5e74\u6765,<\/span>\u968f\u7740\u65b0\u65b9\u6cd5\u7684\u51fa\u73b0\u548c\u8ba1\u7b97\u80fd\u529b\u7684\u63d0\u5347, \u5982\u56fe\u5f62\u5904\u7406\u5668<\/span>(graphics processing units, GPU) \u7684\u5e94\u7528[16]\u7b49, \u4fc3\u4f7f\u4eba\u5de5<\/span>\u795e\u7ecf\u7f51\u7edc\u5411\u6df1\u5ea6\u5b66\u4e60\u53d1\u5c55\u3002<\/span><\/p>\n

2006 \u5e74, LeCun \u548cHinton \u7b49[17,18]\u5728\u4eba\u5de5\u795e\u7ecf\u7f51\u7edc\u7684\u57fa\u7840\u4e0a, \u63d0\u51fa\u6df1\u5ea6\u5b66\u4e60\u7684\u7b97\u6cd5, \u7528\u4e8e\u6570\u636e\u7684\u7ef4\u5ea6\u964d\u4f4e<\/span>\u548c\u7279\u5f81\u63d0\u53d6\u3002\u6df1\u5ea6\u5b66\u4e60\u5305\u542b\u5927\u91cf\u9690\u542b\u5c42, \u56e0\u6b64\u6df1\u5ea6\u5b66<\/span>\u4e60\u80fd\u591f\u5904\u7406\u5927\u91cf\u672a\u7ecf\u4eba\u5de5\u6df1\u5ea6\u52a0\u5de5\u7684\u6570\u636e, \u901a\u8fc7\u4e0d\u65ad<\/span>\u5b66\u4e60\u4ece\u800c\u81ea\u52a8\u63d0\u53d6\u7279\u5f81\u6765\u8fdb\u884c\u8868\u5f81\u3001\u6a21\u62df\u548c\u5206\u7c7b\u3002<\/span><\/p>\n

\u6df1<\/span>\u5ea6\u5b66\u4e60\u7684\u53c2\u6570\u91cf\u5de8\u5927, \u5982\u679c\u6ca1\u6709\u65b9\u6cd5\u7684\u6539\u8fdb, \u5373\u4f7f\u4f7f\u7528<\/span>GPU \u4e5f\u96be\u4ee5\u8bad\u7ec3\u3002<\/span><\/p>\n

\u9996\u5148\u662f\u4f7f\u7528ReLU \u6fc0\u6d3b\u51fd\u6570, \u4f7f\u68af<\/span>\u5ea6\u53cd\u5411\u4f20\u64ad\u4e2d\u4e0d\u4f1a\u968f\u7f51\u7edc\u5c42\u6570\u7684\u589e\u52a0\u800c\u51cf\u5c0f, \u89e3\u51b3\u4e86<\/span>\u68af\u5ea6\u6d88\u5931\u95ee\u9898[15]; \u5176\u6b21\u662fMini-Batch \u968f\u673a\u68af\u5ea6\u4e0b\u964d\u6cd5<\/span>\u6bcf\u6b21\u57fa\u4e8e\u968f\u673a\u9009\u53d6\u7684\u5c0f\u6279\u91cf\u6837\u672c\u66f4\u65b0\u53c2\u6570, \u5728\u6536\u655b\u7a33<\/span>\u5b9a\u6027\u548c\u6536\u655b\u901f\u5ea6\u95f4\u53d6\u5f97\u5e73\u8861, \u8282\u7ea6\u8ba1\u7b97\u91cf, \u540c\u65f6\u89e3\u51b3\u5927<\/span>\u6570\u636e\u96c6\u65e0\u6cd5\u540c\u65f6\u52a0\u8f7d\u5230\u5185\u5b58\u7684\u95ee\u9898; \u6700\u540e\u662f\u4e00\u7cfb\u5217\u6b63<\/span>\u5219\u5316(regularization) \u65b9\u6cd5\u89e3\u51b3\u8fc7\u5ea6\u62df\u5408\u7684\u95ee\u9898, \u5305\u62ec<\/span>Dropout\u3001L1 \u548cL2 \u8303\u6570\u3001\u6570\u636e\u589e\u5f3a\u7b49, \u589e\u52a0\u6a21\u578b\u7684\u6cdb\u5316<\/span>\u80fd\u529b, \u5176\u4e2d, Hinton \u7b49[19]\u63d0\u51fa\u7684Dropout \u65b9\u6cd5\u662f\u795e\u7ecf\u7f51<\/span>\u7edc\u7279\u6709\u7684\u6b63\u5219\u5316\u65b9\u6cd5, \u5728\u6df1\u5ea6\u5b66\u4e60\u7684\u8bad\u7ec3\u4e2d, \u968f\u673a\u4e22\u6389<\/span>\u9690\u542b\u5c42\u90e8\u5206\u8282\u70b9\u7684\u8f93\u51fa, \u4ece\u800c\u907f\u514d\u524d\u540e\u795e\u7ecf\u5143\u76f8\u4e92\u4e4b<\/span>\u95f4\u8fc7\u4e8e\u5171\u9002\u5e94, \u5728\u89c6\u89c9\u3001\u8bed\u8a00\u8fa8\u8bc6\u548c\u6587\u4ef6\u5206\u7c7b\u7b49\u591a\u79cd\u6d4b<\/span>\u8bd5\u573a\u666f\u4e2d, \u90fd\u8fbe\u5230\u663e\u8457\u51cf\u4f4e\u8fc7\u62df\u5408\u98ce\u9669\u7684\u6548\u679c[20]\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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3<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u5927\u6570\u636e<\/strong><\/p>\n<\/section>\n<\/section>\n

<\/section>\n<\/section>\n<\/section>\n<\/section>\n
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\u6df1\u5ea6\u5b66\u4e60\u9700\u8981\u5927\u91cf\u6570\u636e\u4f5c\u4e3a\u8bad\u7ec3\u96c6, \u5927\u6570\u636e\u4f7f\u6784\u5efa\u5927\u89c4\u6a21\u9ad8\u8d28\u91cf\u8bad\u7ec3\u96c6\u6210\u4e3a\u53ef\u80fd\u3002<\/span><\/p>\n

Li \u7b49[21]\u642d\u5efa\u7684\u6d77\u91cf<\/span>\u6570\u636e\u5e93ImageNet \u662f\u6807\u5fd7\u6027\u4e8b\u4ef6\u3002\u5c31\u5148\u5bfc\u5316\u5408\u7269\u7684\u53d1<\/span>\u73b0\u4e0e\u4f18\u5316\u800c\u8a00, \u6d77\u91cf\u5316\u5408\u7269\u6570\u636e\u662f\u5173\u952e\u7684\u5927\u6570\u636e\u96c6[22]\u3002<\/span>ChEMBL \u6570\u636e\u5e93[23]\u6301\u7eed\u4ece\u5df2\u53d1\u8868\u6587\u732e\u3001\u516c\u5f00\u7684\u6570\u636e\u5e93<\/span>\u548c\u4e34\u5e8a\u8bd5\u9a8c\u6570\u636e\u7b49\u591a\u4e2a\u6e20\u9053\u6536\u96c6\u5316\u5408\u7269\u4fe1\u606f, \u622a\u6b62<\/span>ChEMBL_24, \u6570\u636e\u5e93\u4e2d\u6709180 \u591a\u4e07\u4e2a\u4e0d\u540c\u7ed3\u6784\u7684\u5316\u5408<\/span>\u7269, 1 500 \u591a\u4e07\u4e2a\u751f\u7269\u5b66\u6d3b\u6027\u6570\u636e\u70b9, \u7531100 \u591a\u4e07\u79cd\u4e0d<\/span>\u540c\u751f\u7269\u5b66\u6d4b\u5b9a\u65b9\u6cd5\u4ea7\u751f, \u8986\u76d612 000 \u591a\u4e2a\u751f\u7269\u5b66\u9776\u6807,<\/span>\u6536\u96c6\u4e86\u8fd17 \u4e07\u7bc7\u6587\u732e\u3002<\/span><\/p>\n

\u9664\u4e13\u6ce8\u4e8e\u5c0f\u5206\u5b50\u5316\u5408\u7269\u7684\u6570\u636e<\/span>\u5e93, RCSB \u6570\u636e\u5e93\u62e5\u6709\u63a5\u8fd113 \u4e07\u4e2a\u751f\u7269\u5927\u5206\u5b50\u6676\u4f53<\/span>\u7ed3\u6784, \u5176\u4e2d\u86cb\u767d\u8d28\u6676\u4f53\u7ed3\u6784\u6570\u76ee\u8fbe12 \u4e07\u4e2a, \u5305\u542b\u9176\u3001<\/span>G\u86cb\u767d\u5076\u8054\u53d7\u4f53\u548c\u79bb\u5b50\u901a\u9053\u7b49[24], \u5176\u4e2d\u86cb\u767d\u548c\u5c0f\u5206\u5b50<\/span>\u7684\u590d\u5408\u7269\u7ed3\u6784\u53ef\u4f9b\u6df1\u5ea6\u5b66\u4e60\u5bf9\u5c0f\u5206\u5b50\u548c\u86cb\u767d\u7684\u5206\u5b50\u8bc6<\/span>\u522b\u6a21\u5f0f\u8fdb\u884c\u8bad\u7ec3\u3002<\/span><\/p>\n

\u9664\u666e\u9002\u6027\u7684\u516c\u4f17\u6570\u636e\u5e93, \u8fd8\u6709\u591a\u4e2a<\/span>\u4e13\u4e3a\u6df1\u5ea6\u5b66\u4e60\u800c\u5f00\u53d1\u642d\u5efa\u7684\u6570\u636e\u5e93_ENREF_30\u3002<\/span><\/p>\n

\u57fa<\/span>\u4e8e\u6df1\u5ea6\u5b66\u4e60\u5728\u56fe\u50cf\u5904\u7406\u4e0a\u7684\u5f3a\u5927\u80fd\u529b, Image Library<\/span>\u63d0\u4f9b\u4e0a\u4e07\u7684\u5316\u5408\u7269\u5904\u7406\u7ec6\u80de\u540e\u4e0d\u540c\u56fe\u50cf\u548c\u5f62\u6001<\/span>\u5b66\u6570\u636e[25], \u4ee5\u4f9b\u5bfb\u627e\u65b0\u7684\u836f\u7269\u4f5c\u7528\u65b0\u673a\u5236\u3002<\/span><\/p>\n

\u9664\u6b64\u4e4b\u5916,<\/span>\u5de5\u4e1a\u754c\u4e5f\u9010\u6e10\u63d0\u4f9b\u5185\u90e8\u7684\u5b9e\u9a8c\u6570\u636e\u3002\u963f\u65af\u5229\u5eb7\u7684\u7814\u53d1<\/span>\u4eba\u5458\u642d\u5efa\u4e86Chemistry Connect, \u5305\u542b4 500 \u4e07\u4e2a\u7ed3\u6784\u4e0d<\/span>\u540c\u7684\u5316\u5408\u7269\u53ca\u5bf9\u5e94\u7684\u751f\u7269\u5b66\u6216\u7269\u5316\u6027\u8d28\u7684\u6570\u636e, \u5176\u4e2d<\/span>1 \u4ebf5 \u5343\u4e07\u4e2a\u6570\u636e\u70b9\u90fd\u662f\u6765\u81ea\u963f\u65af\u5229\u5eb7\u5185\u90e8\u7684\u6570\u636e[26]\u3002<\/span><\/p>\n

\u4e0d\u8fc7\u73b0\u9636\u6bb5\u7528\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u6570\u636e\u4ecd\u6709\u4e0d\u5c11\u95ee\u9898\u3002<\/span><\/p>\n

\u9996\u5148, \u5df2\u6709\u7684\u53ef\u4f9b\u5b66\u4e60\u7684\u65b0\u836f\u6570\u636e\u6709\u9650, \u76ee\u524d\u53ea\u67091 600\u4e2a\u5de6\u53f3\u88abFDA\u6279\u51c6\u7684\u65b0\u836f[27]\u3002<\/span><\/p>\n

\u5176\u6b21, \u7531\u4e8e\u5404\u5927\u5236\u836f\u516c<\/span>\u53f8\u5bf9\u5185\u90e8\u6570\u636e\u7684\u4ea7\u6743\u4fdd\u62a4, \u516c\u53f8\u4e4b\u95f4\u4ee5\u53ca\u4e0e\u5b66\u672f\u754c\u7684<\/span>\u8d44\u6e90\u548c\u6570\u636e\u5171\u4eab, \u4ecd\u5904\u4e8e\u8d77\u6b65\u9636\u6bb5[28]\u3002<\/span><\/p>\n

\u518d\u6b21, \u4e0d\u540c\u6d4b\u8bd5<\/span>\u65b9\u6cd5\u4ea7\u751f\u7684\u6570\u636e\u9700\u8981\u8fdb\u4e00\u6b65\u7684\u5f52\u7eb3\u5206\u7c7b\u3002<\/span><\/p>\n

\u6700\u540e, \u6765\u6e90<\/span>\u4e8e\u516c\u5f00\u53d1\u8868\u7684\u6587\u732e\u548c\u4e13\u5229\u7684\u6570\u636e\u8d28\u91cf\u53c2\u5dee\u4e0d\u9f50, \u5b58\u5728<\/span>\u4e00\u5b9a\u7684\u9519\u8bef\u4fe1\u606f\u548c\u7ed3\u8bba[29], \u53ef\u80fd\u4f1a\u8bef\u5bfc\u6df1\u5ea6\u5b66\u4e60\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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4<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u7684\u5b9e\u8df5<\/strong><\/p>\n<\/section>\n<\/section>\n

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\u6df1\u5ea6\u5b66\u4e60\u64c5\u957f\u7684\u662f\u5bf9\u5df2\u6709\u77e5\u8bc6\u7684\u6316\u6398, \u5728\u6d77\u91cf\u7684\u6570\u636e\u4e2d\u5bfb\u627e\u5df2\u6709\u77e5\u8bc6\u7684\u5173\u8054\u6027\u3002<\/span><\/p>\n

BenevolentAI \u516c\u53f8\u5ba3<\/span>\u79f0\u57fa\u4e8e\u5176\u6df1\u5ea6\u5b66\u4e60\u6280\u672f\u53d1\u73b0\u5f3a\u751f\u516c\u53f8\u5f00\u53d1\u6cbb\u7597\u6ce8\u610f\u7f3a<\/span>\u9677\u591a\u52a8\u969c\u788d\u800c\u5931\u8d25\u7684\u5316\u5408\u7269Bavisant \u5bf9\u5e15\u91d1\u68ee\u75c7\u60a3\u8005<\/span>\u7684\u65e5\u95f4\u6781\u5ea6\u55dc\u7761\u75c7(EDS) \u53ef\u80fd\u6709\u7597\u6548, \u56e0\u6b64\u5f00\u5c55\u4e86<\/span>Phase IIb \u7684\u9a8c\u8bc1\u6027\u4e34\u5e8a\u8bd5\u9a8c[30]_ENREF_30_ENREF_<\/span>30\u3002<\/span><\/p>\n

\u9664\u4e86\u57fa\u4e8e\u6587\u732e\u4e13\u5229\u7b49\u5df2\u516c\u5f00\u6570\u636e\u7684\u5206\u6790\u5916, \u6765\u81ea<\/span>\u6768\u68ee\u7b49\u516c\u53f8\u548c\u5b66\u6821\u7684\u7814\u7a76\u4eba\u5458\u5229\u7528\u4f20\u7edf\u7684\u9ad8\u901a\u91cf\u7b5b\u9009<\/span>\u9488\u5bf9\u7cd6\u76ae\u8d28\u6fc0\u7d20\u53d7\u4f53\u7684\u7ec6\u80de\u6a21\u578b\u7b5b\u9009\u4e8650 \u4e07\u4e2a\u5316\u5408<\/span>\u7269, \u83b7\u5f97\u5316\u5408\u7269\u7684\u7ec6\u80de\u8868\u578b\u56fe\u50cf\u6570\u636e, \u751f\u6210\u57fa\u4e8e\u56fe\u50cf\u7684<\/span>\u5206\u5b50\u6307\u7eb9, \u540c\u65f6\u7ed3\u5408\u5316\u5408\u7269\u4e4b\u524d\u5728500 \u591a\u79cd\u4e0d\u540c\u9776\u6807<\/span>\u7684\u7b5b\u9009\u6a21\u578b\u4e2d\u6d4b\u5b9a\u7684\u751f\u7269\u5b66\u6d3b\u6027\u4f5c\u4e3a\u8bad\u7ec3\u96c6, \u5229\u7528\u6df1<\/span>\u5ea6\u795e\u7ecf\u7f51\u7edc(deep neural networks, DNN) \u8fdb\u884c\u8bad\u7ec3, \u7136<\/span>\u540e\u53ef\u4ee5\u6839\u636e\u5316\u5408\u7269\u5728\u7cd6\u76ae\u8d28\u6fc0\u7d20\u53d7\u4f53\u7684\u7ec6\u80de\u8868\u578b\u56fe<\/span>\u50cf\u6570\u636e, \u6765\u9884\u6d4b\u5316\u5408\u7269\u5bf9\u5176\u4ed6\u4e0d\u76f8\u5173\u9776\u6807\u7684\u751f\u7269\u5b66\u6d3b<\/span>\u6027\u6570\u636e, \u4ece\u800c\u53d1\u73b0\u65b0\u7684\u6d3b\u6027\u5316\u5408\u7269[31]\u3002<\/span><\/p>\n

\u8fd9\u610f\u5473\u7740\u5355\u4e2a\u9ad8<\/span>\u901a\u91cf\u7ec6\u80de\u8868\u578b\u56fe\u50cf\u7b5b\u9009\u6a21\u578b\u53ef\u4ee5\u53d6\u4ee3\u591a\u4e2a\u8017\u65f6\u8017\u529b\u6784<\/span>\u5efa\u7684\u7279\u5b9a\u9776\u6807\u548c\u901a\u8def\u7684\u7b5b\u9009\u6a21\u578b, \u663e\u8457\u964d\u4f4e\u4eba\u529b\u548c\u65f6<\/span>\u95f4\u6210\u672c\u3002Insilico Medicine \u516c\u53f8\u5229\u7528678 \u79cd\u4e0d\u540c\u836f\u7269\u5206<\/span>\u522b\u5904\u74063 \u79cd\u4e0d\u540c\u7ec6\u80de\u7cfb\u6240\u83b7\u5f97\u7684\u8f6c\u5f55\u7ec4\u6570\u636e, \u4e0e12 \u79cd<\/span>\u4e0d\u540c\u6cbb\u7597\u9886\u57df\u76f8\u5173\u8054, \u7528\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u8fdb\u884c\u8bad\u7ec3, \u53ef\u4ee5<\/span>\u6839\u636e\u5316\u5408\u7269\u7684\u8f6c\u5f55\u7ec4\u6570\u636e\u6765\u9884\u6d4b\u5176\u53ef\u80fd\u7684\u6cbb\u7597\u9886\u57df,<\/span>\u4ece\u800c\u53d1\u73b0\u65b0\u7684\u5148\u5bfc\u5316\u5408\u7269\u6216\u5b9e\u73b0\u836f\u7269\u7528\u9014\u7684\u91cd<\/span>\u5b9a\u5411[32]\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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5<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u4f20\u7edf\u673a\u5668\u5b66\u4e60\u4e0e\u6df1\u5ea6\u5b66\u4e60<\/strong><\/p>\n<\/section>\n<\/section>\n

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\u5b9a\u91cf\u6784\u6548\u5173\u7cfb(quantitative structure-activity relationship,QSAR) \u4eceHansch \u7b49[33]\u5f00\u59cb, \u5df2\u670950 \u591a\u5e74\u7684\u5386<\/span>\u53f2, \u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u4e0d\u65ad\u53d1\u5c55, \u5b9e\u7528\u4ef7\u503c\u5f97\u5230\u836f\u7269\u5316\u5b66\u5bb6<\/span>\u7684\u4e00\u5b9a\u8ba4\u53ef[34]\u3002<\/span><\/p>\n

\u4f46\u662fQSAR\u53d7\u9650\u4e8e\u6570\u636e\u96c6\u7684\u504f\u5411\u6027\u3001\u53c2<\/span>\u6570\u9009\u62e9\u4e0d\u5f53\u3001\u8fc7\u62df\u5408\u548c\u6a21\u578b\u7f3a\u4e4f\u89e3\u91ca\u7b49\u539f\u56e0, \u7f3a\u4e4f\u9884\u6d4b<\/span>\u548c\u6307\u5bfc\u80fd\u529b[35,36]\u3002<\/span><\/p>\n

\u968f\u7740\u6df1\u5ea6\u5b66\u4e60\u7684\u5174\u8d77, \u57fa\u4e8e\u4e0a\u4e16\u7eaa<\/span>90 \u5e74\u4ee3\u672b\u5c31\u5df2\u8fd0\u7528\u4e8eQSAR\u6d3b\u6027\u9884\u6d4b\u7684\u795e\u7ecf\u7f51\u7edc\u53d1\u5c55<\/span>\u800c\u6765\u7684\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u5f00\u59cb\u5728\u836f\u7269\u7814\u53d1\u9886\u57df\u53d1\u6325\u4f5c<\/span>\u7528[37,38]\u3002<\/span><\/p>\n

\u9ed8\u6c99\u4e1c\u7814\u7a76\u7ec4\u548c\u591a\u4f26\u591a\u5927\u5b66\u5408\u4f5c\u5f00\u53d1\u7684\u6df1\u5ea6<\/span>\u5b66\u4e60\u65b9\u6cd5DNN, \u4e0e\u968f\u673a\u68ee\u6797(random forest, RF) \u76f8\u6bd4,<\/span>\u80fd\u66f4\u597d\u5730\u9884\u6d4b\u9ed8\u6c99\u4e1c\u516c\u53f8\u5185\u90e8\u836f\u7269\u7814\u53d1\u5b9e\u8df5\u4e2d\u591a\u6837\u6027<\/span>\u7684\u5316\u5408\u7269\u6d3b\u6027\u6570\u636e[39]; \u57fa\u4e8e\u6df1\u5ea6\u5377\u79ef\u795e\u7ecf\u7f51\u7edc(deep convolutional neural networks, DCN) \u7684Chemception \u5728<\/span>\u6d3b\u6027\u9884\u6d4b\u65b9\u9762\u4e5f\u8868\u73b0\u8f83\u597d, \u65e0\u9700\u63d0\u4f9b\u4f20\u7edfQSAR \u6240\u9700<\/span>\u7684\u5206\u5b50\u63cf\u8ff0\u7b26, \u4ec5\u57fa\u4e8e\u5316\u5408\u7269\u672c\u8eab\u81ea\u52a8\u63d0\u53d6\u76f8\u5173\u7279<\/span>\u5f81[40]\u3002<\/span><\/p>\n

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

Korotcov \u7b49[41]\u5c06\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u4e0e\u5176\u4ed6\u591a\u79cd\u673a\u5668<\/span>\u5b66\u4e60\u65b9\u6cd5\u5728\u836f\u7269\u7814\u53d1\u7684\u591a\u4e2a\u65b9\u9762\u8fdb\u884c\u7cfb\u7edf\u7684\u6bd4\u8f83, \u6240<\/span>\u91c7\u7528\u7684\u6570\u636e\u96c6\u5305\u62ec\u4e86\u7ec6\u80de\u7b5b\u9009\u7684\u6d3b\u6027\u6570\u636e(\u5982\u7f8e\u6d32\u9525<\/span>\u866b\u75c5\u6291\u5236\u5242\u7b5b\u9009\u548c\u6076\u6027\u759f\u539f\u866b\u6291\u5236\u5242\u7b5b\u9009)\u3001\u5355\u4e2a\u86cb\u767d<\/span>\u7684\u6d3b\u6027\u6570\u636e(\u5982hERG \u7684\u6291\u5236)\u3001\u5316\u5408\u7269\u7269\u7406\u5316\u5b66\u6027<\/span>\u8d28(\u5982\u6eb6\u89e3\u5ea6) \u7b49, \u7efc\u5408\u8bc4\u5206\u4e0a\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u7684\u8868\u73b0\u4f18<\/span>\u4e8e\u652f\u6301\u5411\u91cf\u673a(support vector machines, SVM), \u800c\u652f\u6301<\/span>\u5411\u91cf\u673a\u53c8\u4f18\u4e8e\u5176\u4ed6\u673a\u5668\u5b66\u4e60\u65b9\u6cd5, \u5982\u7ebf\u6027\u56de\u5f52\u5206\u6790<\/span>(logistic linear regression, LLR) \u548c\u968f\u673a\u68ee\u6797\u7b49\u3002<\/span><\/p>\n

\u76f8\u53cd<\/span>\u7684\u662f, Russo \u7b49[42]\u5bf9\u6bd4\u4e86\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u4e0e\u5176\u4ed6\u591a\u79cd\u673a<\/span>\u5668\u5b66\u4e60\u65b9\u6cd5\u5728\u9884\u6d4b\u5316\u5408\u7269\u4e0e\u96cc\u6fc0\u7d20\u53d7\u4f53\u7ed3\u5408\u80fd\u529b\u7684\u8868<\/span>\u73b0, \u53d1\u73b0\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\u5728\u975e\u8bad\u7ec3\u96c6\u7684\u5316\u5408\u7269\u6d3b\u6027\u9884\u6d4b<\/span>\u80fd\u529b\u4e0a\u4e0e\u6734\u7d20\u8d1d\u53f6\u65af(Naive Bayes)\u3001\u51b3\u7b56\u6811(decision <\/span>tree)\u3001\u652f\u6301\u5411\u91cf\u673a\u548c\u968f\u673a\u68ee\u6797\u7b49\u591a\u4e2a\u4f20\u7edf\u7684\u673a\u5668\u5b66\u4e60<\/span>\u65b9\u6cd5\u76f8\u6bd4, \u5e76\u65e0\u660e\u663e\u4f18\u52bf\u3002<\/span><\/p>\n

Raquel \u7b49[43]\u6839\u636e\u9ad8\u901a\u91cf\u7b5b<\/span>\u9009\u7684\u6d77\u91cf\u6570\u636e(53 \u4e2a\u4e0d\u540c\u7684\u9776\u6807, \u5341\u4e07\u4ee5\u4e0a\u4e0d\u540c\u7684\u5316<\/span>\u5408\u7269)\u6784\u5efa\u4e86\u5c0f\u5206\u5b50-\u9776\u6807\u7684\u6d3b\u6027\u8c31, \u6839\u636e\u6d3b\u6027\u6570\u636e\u6807<\/span>\u6ce8\u4e86\u6d3b\u6027\u548c\u975e\u6d3b\u6027\u5316\u5408\u7269, \u7136\u540e\u5728\u6df1\u5ea6\u5b66\u4e60\u548c\u591a\u79cd\u4f20<\/span>\u7edf\u7684\u673a\u5668\u5b66\u4e60\u4e0a\u8fdb\u884c\u6d4b\u8bd5, \u603b\u4f53\u800c\u8a00, \u6df1\u5ea6\u5b66\u4e60\u7684\u9884\u6d4b<\/span>\u51c6\u786e\u5ea6\u5e76\u6ca1\u6709\u4f18\u4e8e\u968f\u673a\u68ee\u6797\u548c\u652f\u6301\u5411\u91cf\u673a\u7b49\u673a\u5668\u5b66<\/span>\u4e60\u3002<\/span><\/p>\n

\u57fa\u4e8e\u76ee\u524d\u7684\u7814\u7a76\u7a0b\u5ea6, \u867d\u7136\u6df1\u5ea6\u5b66\u4e60\u5728\u56fe\u50cf\u8bc6\u522b<\/span>\u4e0a\u6709\u4e00\u5b9a\u4f18\u52bf, \u4f46\u5728\u5176\u4ed6\u591a\u4e2a\u65b9\u9762, \u8b6c\u5982\u5316\u5408\u7269\u6d3b\u6027\u9884<\/span>\u6d4b\u7b49, \u65e0\u6cd5\u65ad\u8a00\u6df1\u5ea6\u5b66\u4e60\u4e00\u5b9a\u4f18\u4e8e\u673a\u5668\u5b66\u4e60, \u66f4\u591a\u7684\u8fd8<\/span>\u662f\u4f9d\u8d56\u4e8e\u6570\u636e\u96c6\u7684\u5e7f\u5ea6\u548c\u6df1\u5ea6, \u800c\u4e0d\u662f\u7b97\u6cd5\u672c\u8eab[37]\u3002<\/span><\/p>\n

\u800c\u4e14, \u56e0\u4e3a\u6df1\u5ea6\u5b66\u4e60\u662f\u81ea\u52a8\u4ece\u539f\u59cb\u6570\u636e\u4e2d\u63d0\u53d6\u7279\u5f81, \u67d0<\/span>\u4e9b\u7279\u5f81\u53ef\u80fd\u5e76\u65e0\u660e\u786e\u7684\u7269\u7406\u5316\u5b66\u542b\u4e49, \u6240\u4ee5\u867d\u7136\u80fd\u591f<\/span>\u907f\u514d\u4eba\u5de5\u504f\u5411\u6027\u4ee5\u53ca\u51cf\u5c11\u4eba\u529b\u6210\u672c, \u4f46\u5982\u679c\u65e0\u6cd5\u7406\u89e3<\/span>\u6df1\u5ea6\u5b66\u4e60\u63d0\u53d6\u7684\u7279\u5f81\u6240\u8868\u5f81\u7684\u542b\u4e49, \u5c31\u96be\u4ee5\u5728\u836f\u7269\u7814<\/span>\u53d1\u8fc7\u7a0b\u4e2d\u4f5c\u51fa\u7406\u6027\u53ef\u9760\u7684\u51b3\u7b56\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

\n
\n
\n
\n
\n
\n

6<\/p>\n<\/section>\n<\/section>\n<\/section>\n

\n
\n

\u8ba1\u7b97\u5316\u5b66\u4e0e\u6df1\u5ea6\u5b66\u4e60<\/strong><\/p>\n<\/section>\n<\/section>\n

<\/section>\n<\/section>\n<\/section>\n<\/section>\n
\n
\n
\n

\u9664\u4e86\u673a\u5668\u5b66\u4e60, \u8ba1\u7b97\u673a\u6280\u672f\u8fd0\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u4e2d\u7684\u8fd8\u6709\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406(first principle) \u7684\u8ba1\u7b97\u5316<\/span>\u5b66\u3002<\/span><\/p>\n

\u836f\u7269\u4e0e\u9776\u6807\u7684\u7ed3\u5408, \u5176\u672c\u8d28\u662f\u4e00\u4e2a\u81ea\u7531\u80fd\u9a71\u52a8\u7684<\/span>\u7269\u7406\u5b66\u8fc7\u7a0b\u3002<\/span><\/p>\n

\u8fd1\u5e74\u6765, \u8ba1\u7b97\u80fd\u529b\u7684\u63d0\u9ad8\u548c\u65b0\u7b97\u6cd5\u7684\u53d1<\/span>\u5c55, \u5bf9\u57fa\u4e8e\u7269\u7406\u5b66\u539f\u7406\u7684\u8ba1\u7b97\u5316\u5b66\u9886\u57df\u7684\u53d1\u5c55\u6709\u8f83\u5927<\/span>\u7684\u63a8\u8fdb\u4f5c\u7528, \u8b6c\u5982\u81ea\u7531\u80fd\u5fae\u6270(free energy perturbation,<\/span>FEP) \u5728\u67d0\u4e9b\u751f\u7269\u4f53\u7cfb\u80fd\u7cbe\u786e\u52301 kcal \u00b7mol-1, \u63a5\u8fd1<\/span>\u8bd5\u9a8c\u6d4b\u91cf\u8bef\u5dee[44]\u3002<\/span><\/p>\n

\u56e0\u4e3a\u6df1\u5ea6\u5b66\u4e60\u672c\u8eab\u4e5f\u662f\u57fa\u4e8e\u8ba1\u7b97,<\/span>\u6240\u4ee5\u6570\u636e\u9a71\u52a8\u7684\u6df1\u5ea6\u5b66\u4e60\u4e0e\u57fa\u4e8e\u7269\u7406\u5b66\u539f\u7406\u7684\u8ba1\u7b97\u5316<\/span>\u5b66\u65b9\u6cd5\u6216\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u5206\u5b50\u8bbe\u8ba1\u4e5f\u6709\u76f8\u4e92\u4ea4\u53c9\u3002\u5c31<\/span>\u6280\u672f\u6210\u719f\u5ea6\u66f2\u7ebf(hype cycle) \u800c\u8a00, \u5f53\u524d\u53ef\u7528\u6280\u672f\u5982\u8ba1<\/span>\u7b97\u5316\u5b66\u5df2\u7ecf\u5386\u4f4e\u8c37, \u6210\u719f\u53ef\u7528\u3002<\/span><\/p>\n

\u6df1\u5ea6\u5b66\u4e60\u521a\u7ecf\u8fc7\u5dc5\u5cf0,<\/span>\u6e10\u6e10\u5728\u6ed1\u843d\u53bb\u6ce1\u6cab\u5316\u4f4e\u8c37, \u800c\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1<\/span>\u8fd8\u5728\u4fc3\u52a8\u671f, \u5176\u4e0e\u5f53\u524d\u53ef\u7528\u7684\u5176\u4ed6\u6280\u672f\u76f8\u6bd4, \u4f18\u52bf\u548c\u52a3<\/span>\u52bf\u9700\u8981\u8fdb\u4e00\u6b65\u8bc4\u4f30[45]\u3002<\/span><\/p>\n

\u57fa\u4e8e\u9776\u6807\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u9700\u8981\u4f9d\u8d56\u6253\u5206\u51fd\u6570\u6765\u9884\u6d4b\u5c0f\u5206\u5b50\u4e0e\u86cb\u767d\u7684\u76f8\u4e92\u4f5c\u7528\u5f3a\u5f31\u3002<\/span><\/p>\n

\u4f20\u7edf\u7684\u6253\u5206\u51fd\u6570\u4e3b\u8981<\/span>\u5305\u62ec\u57fa\u4e8e\u529b\u573a(force field-based)[46]\u3001\u57fa\u4e8e\u7ecf\u9a8c\u6027\u51fd\u6570<\/span>(empirical-based)[47]\u548c\u57fa\u4e8e\u77e5\u8bc6(knowledge-based)[48]\u3002<\/span>\u6df1\u5ea6\u5b66\u4e60\u5f00\u59cb\u5b66\u4e60\u4e09\u7ef4\u7ed3\u6784\u8fdb\u884c\u6d3b\u6027\u9884\u6d4b\u3002<\/span><\/p>\n

\u76ee\u524d\u4e0d\u540c<\/span>\u6a21\u578b\u7684\u5dee\u5f02\u4e3b\u8981\u6765\u81ea\u4e24\u4e2a\u65b9\u9762: \u4e00\u662f\u8bad\u7ec3\u96c6, \u4e8c\u662f\u8868\u5f81<\/span>\u65b9\u6cd5\u3002<\/span><\/p>\n

\u5bf9\u4e8e\u8bad\u7ec3\u96c6, \u5206\u4e3a\u5b9e\u9a8c\u83b7\u5f97\u7684\u548c\u901a\u8fc7\u4f20\u7edf\u5206\u5b50<\/span>\u5bf9\u63a5\u9884\u6d4b\u7684\u86cb\u767d-\u914d\u4f53\u590d\u5408\u4f53\u7ed3\u6784, \u524d\u8005\u4ee5PDBBind<\/span>\u6570\u636e\u5e93[49]\u4e3a\u4ee3\u8868, \u6570\u636e\u66f4\u53ef\u9760, \u4f46\u662f\u6570\u636e\u91cf\u5c0f; \u540e\u8005\u53ef<\/span>\u4ee5\u4ea7\u751f\u5927\u91cf\u7ed3\u6784\u6570\u636e\u7528\u4e8e\u8bad\u7ec3, \u4f46\u4f9d\u8d56\u4e8e\u5206\u5b50\u5bf9\u63a5\u7684<\/span>\u51c6\u786e\u5ea6, \u8bad\u7ec3\u96c6\u4e2d\u6df7\u5165\u9519\u8bef\u7684\u914d\u4f53\u7ed3\u5408\u6784\u8c61\u4f1a\u5f71\u54cd\u6df1<\/span>\u5ea6\u5b66\u4e60\u7684\u8868\u73b0\u3002<\/span><\/p>\n

\u8868\u5f81\u65b9\u6cd5\u5927\u4f53\u5206\u4e3a\u4e24\u7c7b: \u4e00\u7c7b\u662f\u4e09\u7ef4<\/span>\u683c\u70b9, \u5373\u628a\u86cb\u767d-\u914d\u4f53\u590d\u5408\u4f53\u5f53\u4f5c\u4e09\u7ef4\u56fe\u50cf, \u7528\u8ba1\u7b97\u673a<\/span>\u89c6\u89c9\u4e2d\u7684\u4e09\u7ef4\u5377\u79ef\u6a21\u578b\u8bc6\u522b\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u6a21\u5f0f; \u53e6\u4e00<\/span>\u7c7b\u662f\u4ee5\u539f\u5b50\u4e3a\u4e2d\u5fc3\u8fdb\u884c\u5377\u79ef, \u628a\u90bb\u63a5\u539f\u5b50\u73af\u5883\u7f16\u7801\u4e3a<\/span>\u539f\u5b50\u73af\u5883\u5411\u91cf\u6765\u8868\u793a\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u6a21\u5f0f\u3002<\/span><\/p>\n

\u524d\u8005\u6709\u73b0<\/span>\u6210\u7684\u8ba1\u7b97\u673a\u89c6\u89c9\u9886\u57df\u7684\u8f6f\u4ef6\u5305\u53ef\u4ee5\u501f\u7528, \u65b9\u4fbf\u505a\u65e9\u671f<\/span>\u63a2\u7d22\u3002<\/span><\/p>\n

\u540e\u8005\u57fa\u4e8e\u539f\u5b50\u751f\u6210\u7279\u5f81, \u66f4\u9002\u5408\u8868\u5f81\u539f\u5b50-\u539f\u5b50<\/span>\u76f8\u4e92\u4f5c\u7528\u3002\u4ee5\u4e09\u7ef4\u683c\u70b9\u4e3a\u8868\u5f81\u7684\u7814\u7a76\u5df2\u8f83\u4e3a\u5e7f\u6cdb, \u800c<\/span>\u4ee5\u539f\u5b50\u4e3a\u4e2d\u5fc3\u8fdb\u884c\u5377\u79ef\u7684\u8868\u5f81\u8fd1\u5e74\u6765\u9010\u6e10\u5f00\u5c55\u3002<\/span><\/p>\n

2007<\/span>\u5e74, Behler \u548cParrinello[50]\u5f00\u521b\u6027\u5229\u7528\u9ad8\u65af\u5f84\u5411\u51fd\u6570\u548c<\/span>\u9ad8\u65af\u89d2\u51fd\u6570\u4f5c\u4e3a\u57fa\u7ec4\u7f16\u7801\u539f\u5b50\u4f4d\u7f6e\u4fe1\u606f, \u5f15\u5165\u795e\u7ecf\u7f51<\/span>\u7edc\u6765\u8868\u5f81\u91cf\u5316\u8ba1\u7b97\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(density functional <\/span>theory, DFT) \u52bf\u80fd\u9762, \u6bd4DFT \u7684\u8ba1\u7b97\u8981\u5feb\u4e0a\u597d\u51e0\u4e2a\u6570<\/span>\u91cf\u7ea7; 2017 \u5e74, ANI-1 \u66f4\u8fdb\u4e00\u6b65, \u4f7f\u7528\u4fee\u6539\u540e\u76842007 \u5e74<\/span>Behler \u548cParrinello \u7684\u5bf9\u79f0\u51fd\u6570\u5efa\u7acb\u5355\u539f\u5b50\u73af\u5883\u77e2\u91cf<\/span>(atomic environment vectors, AEV) \u6765\u8868\u5f81\u5206\u5b50, \u6240\u4ee5\u6df1\u5ea6\u5b66\u4e60\u53ef\u57fa\u4e8eDFT \u91cf\u5316\u8ba1\u7b97\u7ed3\u679c\u8fdb\u884c\u8bad\u7ec3, \u5b66\u4e60\u4ea7<\/span>\u751f\u7684ANI-1 \u53ef\u4ee5\u8ba1\u7b97\u6bd4\u8bad\u7ec3\u96c6\u6240\u542b\u4f53\u7cfb\u66f4\u5927\u7684\u4f53\u7cfb,<\/span>\u800c\u4e14\u548cDFT \u7684\u91cf\u5316\u8ba1\u7b97\u51c6\u786e\u7a0b\u5ea6\u57fa\u672c\u4e00\u81f4, \u4f46\u662f\u901f\u5ea6<\/span>\u8981\u5feb\u5f97\u591a, \u6709\u52a9\u4e8e\u5feb\u901f\u8bc4\u4f30\u6709\u673a\u5c0f\u5206\u5b50\u7684\u80fd\u91cf[51]\u3002<\/span><\/p>\n

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

\u6b63<\/span>\u5982DUD[52]\u5df2\u6210\u4e3a\u8bc4\u4f30\u5206\u5b50\u5bf9\u63a5\u65b9\u6cd5\u7684\u5e38\u7528\u6d4b\u8bd5\u96c6,<\/span>MoleculeNet \u4e5f\u628a\u76ee\u524d\u5df2\u6709\u7684\u6570\u636e\u96c6\u3001\u8868\u5f81\u65b9\u5f0f\u3001\u7f51\u7edc<\/span>\u6a21\u578b\u90fd\u653e\u5230Github DeepChem\u4e0a, \u4ee5\u4f9b\u6574\u4e2a\u6df1\u5ea6\u5b66\u4e60<\/span>\u9886\u57df\u4f5c\u4e3a\u57fa\u51c6(Benchmark) \u6d4b\u8bd5\u4f7f\u7528[53]\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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7<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u5168\u65b0\u836f\u7269\u8bbe\u8ba1<\/strong><\/p>\n<\/section>\n<\/section>\n

<\/section>\n<\/section>\n<\/section>\n<\/section>\n
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20 \u4e16\u7eaa90 \u5e74\u4ee3, \u57fa\u4e8e\u8ba1\u7b97\u673a\u7684\u5168\u65b0\u836f\u7269\u8bbe\u8ba1(De-novo drug design) \u5df2\u6709\u76f8\u5173\u7684\u6587\u732e\u62a5\u9053[54], \u5305\u62ec\u4eba<\/span>\u5de5\u795e\u7ecf\u7f51\u7edc\u7684\u5e94\u7528[55]\u3002<\/span><\/p>\n

\u5168\u65b0\u836f\u7269\u8bbe\u8ba1\u5df2\u6210\u4e3a\u65b0\u53d1<\/span>\u7684\u91cd\u8981\u624b\u6bb5[56], \u4f46\u56e0\u4e3a\u53d7\u9650\u4e8e\u5206\u5b50\u751f\u957f\u548c\u8fde\u63a5\u65b9\u5f0f\u3001\u6210<\/span>\u836f\u6027\u3001\u5408\u6210\u96be\u6613\u53ca\u8ba1\u7b97\u8d44\u6e90\u7684\u95ee\u9898, \u5168\u65b0\u836f\u7269\u8bbe\u8ba1\u80fd\u76f4<\/span>\u63a5\u6210\u529f\u7684\u6848\u4f8b\u5e76\u4e0d\u591a\u3002<\/span><\/p>\n

\u836f\u7269\u8bbe\u8ba1\u5305\u62ec\u5bf9\u836f\u7269\u5206\u5b50\u7ed3\u6784<\/span>\u7684\u8bc6\u522b, \u5bf9\u836f\u7269\u5206\u5b50\u5408\u6210\u8def\u7ebf\u7684\u5206\u6790\u4ee5\u53ca\u6784\u6548\u6784\u6027\u5173<\/span>\u7cfb\u5206\u6790[57]\u3002\u6df1\u5ea6\u5b66\u4e60\u5728\u591a\u4e2a\u65b9\u9762\u7684\u5e94\u7528\u90fd\u5df2\u6709\u76f8\u5173\u6587<\/span>\u732e\u62a5\u9053\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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7.1 \u65b0\u5206\u5b50\u7684\u751f\u6210\u53ca\u6d3b\u6027\u9884\u6d4b<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u5faa\u73af\u795e\u7ecf\u7f51\u7edc(recurrent neural Network, RNN) \u80fd\u591f\u63a5\u53d7\u5e8f\u5217\u6570\u636e\u4f5c\u4e3a<\/span>\u8f93\u5165\u7279\u5f81, \u4e4b\u524d\u7528\u4e8e\u81ea\u7136\u8bed\u8a00\u5904\u7406\u9886\u57df, \u73b0\u5728\u5e94\u7528\u4e8e\u751f<\/span>\u6210\u65b0\u5316\u5408\u7269\u7ed3\u6784\u3002<\/span><\/p>\n

Segler \u4e0eAstraZeneca \u7684\u7814\u7a76\u4eba\u5458\u5408<\/span>\u4f5c, \u4ee5\u5e38\u89c1\u7684SMILES \u5b57\u7b26\u4e32\u683c\u5f0f\u8868\u5f81\u5316\u5408\u7269, RNN\u9996<\/span>\u5148\u901a\u8fc7\u7c7b\u4f3c\u5b66\u4e60\u8bed\u8a00\u7684\u65b9\u5f0f\u5b66\u4e60\u5927\u91cf\u7684SMILES \u6587\u672c<\/span>\u662f\u5982\u4f55\u8868\u5f81\u5206\u5b50, \u7531\u6b64\u62df\u5408\u51fa\u7684\u6a21\u578b\u53ef\u4ee5\u751f\u6210\u5168\u65b0\u7684<\/span>SMILES \u5b57\u7b26\u4e32, \u5373\u5168\u65b0\u7684\u5206\u5b50\u4e14\u65e0\u504f\u5411\u6027, \u9002\u7528\u4e8e\u865a<\/span>\u62df\u7b5b\u9009\u7b49\u5404\u79cd\u7528\u9014; \u5176\u6b21\u518d\u57fa\u4e8e\u8fc1\u79fb\u5b66\u4e60(transfer <\/span>learning), \u5c06\u4e4b\u524d\u8bad\u7ec3\u51fa\u7684\u6a21\u578b\u7528\u67d0\u4e2a\u9488\u5bf9\u6027\u9776\u6807\u7684<\/span>\u5c0f\u5206\u5b50\u6570\u636e\u96c6\u8fdb\u884c\u518d\u5ea6\u8bad\u7ec3, \u800c\u4e14\u8fd9\u4e2a\u5c0f\u5206\u5b50\u6570\u636e\u96c6<\/span>\u65e0\u9700\u5927\u91cf\u7684\u6570\u636e; \u7136\u540e\u5bf9\u6a21\u578b\u5fae\u8c03, \u5728\u9488\u5bf9\u4e24\u79cd\u75c5\u539f\u83cc<\/span>\u7684\u5168\u65b0\u836f\u7269\u8bbe\u8ba1\u4e2d, \u4ea7\u751f\u7684\u5206\u5b50\u4e0e\u771f\u5b9e\u4e16\u754c\u4e2d\u836f\u7269\u5316<\/span>\u5b66\u5bb6\u8bbe\u8ba1\u7684\u5316\u5408\u7269\u80fd\u6709\u90e8\u5206\u91cd\u5408[58]\u3002<\/span><\/p>\n

Schneider \u7b49[59]<\/span>\u642d\u5efa\u4e0e\u4e0a\u8ff0\u539f\u7406\u7c7b\u4f3c\u7684\u6a21\u578b, \u540c\u65f6\u7ed3\u5408\u4e4b\u524d\u5f00\u53d1\u7684\u9776<\/span>\u6807\u9884\u6d4b\u5de5\u5177\u2014SPiDER, \u9488\u5bf9RXR\u548cPPAR\u4e24\u4e2a\u86cb\u767d\u9776<\/span>\u6807, \u5b9e\u5730\u5408\u6210\u4e86\u7531\u6df1\u5ea6\u5b66\u4e60\u81ea\u52a8\u8bbe\u8ba1\u76845 \u4e2a\u6392\u540d\u9760\u524d<\/span>\u7684\u5168\u65b0\u5206\u5b50, \u53d1\u73b0\u5176\u4e2d4 \u4e2a\u5316\u5408\u7269\u5728\u7ec6\u80de\u6d3b\u6027\u663e\u793a\u7eb3<\/span>\u6469\u5c14\u5230\u4f4e\u5fae\u6469\u5c14\u7684\u6c34\u5e73[60]\u3002<\/span><\/p>\n

Olivecrona \u7b49[61]\u8fdb\u4e00\u6b65\u5f15<\/span>\u5165\u5f3a\u5316\u5b66\u4e60(reinforcement learning) \u7528\u4e8e\u8c03\u6574\u524d\u8ff0\u7684<\/span>RNN\u6a21\u578b\u6765\u4fdd\u6301\u6574\u4f53\u4e00\u81f4\u6027, \u907f\u514d\u751f\u6210\u7684\u5206\u5b50\u9010\u6e10\u504f<\/span>\u79bb\u65b9\u5411\u548c\u91cd\u590d\u751f\u6210\u76f8\u540c\u5206\u5b50, \u5e76\u4e14\u5177\u6709\u9884\u5148\u6307\u5b9a\u7684\u6027\u8d28, \u9002\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u9aa8\u67b6\u66ff\u6362\u4ee5\u53ca\u5b9a\u5411\u5316\u5408\u7269\u5e93<\/span>\u7684\u751f\u6210\u3002<\/span><\/p>\n

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

\u5339\u914d\u5206\u5b50\u5bf9(matched molecular pairs, MMP)<\/span>\u5206\u6790\u662f\u836f\u7269\u8bbe\u8ba1\u4e2d\u91cd\u8981\u7684\u65b9\u6cd5[62], \u5316\u5408\u7269\u540c\u4e00\u9aa8\u67b6\u4e0d<\/span>\u540c\u57fa\u56e2\u7684\u53d6\u4ee3\u65f6\u5e38\u4f1a\u5bfc\u81f4\u6d3b\u6027\u3001\u6eb6\u89e3\u5ea6\u3001\u751f\u7269\u5229\u7528\u5ea6\u548c<\/span>\u6bd2\u6027\u7b49\u6027\u8d28\u53d1\u751f\u663e\u8457\u53d8\u5316[63-65]\u3002<\/span><\/p>\n

Turk \u7b49[66]\u5c06MMP \u4e0e<\/span>\u6df1\u5ea6\u5b66\u4e60\u76f8\u7ed3\u5408, \u7528\u9006\u5408\u6210\u5206\u6790\u7684\u89c4\u5219\u6765\u5224\u65ad\u548c\u63d0\u53d6<\/span>ChEMBL\u6570\u636e\u5e93\u4e2d\u5339\u914d\u5206\u5b50\u5bf9\u4f5c\u4e3a\u6570\u636e\u96c6, \u5229\u7528DNN<\/span>\u8bad\u7ec3\u5339\u914d\u5206\u5b50\u5bf9\u6d3b\u6027\u53d1\u751f\u53d8\u5316\u7684\u6a21\u5f0f, \u4ece\u800c\u6839\u636e\u6240\u5f97<\/span>\u7684\u6a21\u578b\u4ea7\u751f\u65b0\u7684\u5206\u5b50, \u5e76\u9884\u6d4b\u5176\u6d3b\u6027\u53d8\u5316\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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7.2 \u4ee3\u8c22\u53ca\u6bd2\u7406\u9884\u6d4b<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u5b9a\u91cf\u6784\u6027\u5173\u7cfb\u65e9\u5df2\u8fd0\u7528\u4e8e\u9884\u6d4b\u5316\u5408\u7269\u7684\u6bd2\u6027[67]\u3002\u800c\u57fa\u4e8e\u7ecf\u9a8c\u89c4\u5219\u4e5f\u5e7f\u6cdb\u8fd0\u7528, \u5982<\/span>ToxAlerts \u6570\u636e\u5e93\u6536\u96c6\u5927\u91cf\u5df2\u88ab\u6587\u732e\u62a5\u9053\u7684\u5f15\u8d77\u4e0d\u826f<\/span>\u53cd\u5e94\u7684\u5206\u5b50\u6216\u5206\u5b50\u7247\u6bb5, \u63d0\u793a\u7c7b\u4f3c\u7684\u5206\u5b50\u53ef\u80fd\u5f15\u8d77\u76f8\u540c\u6216\u76f8\u4f3c\u4e0d\u826f\u53cd\u5e94[68]\u3002<\/span><\/p>\n

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

\u6df1\u5ea6\u5b66\u4e60\u5728\u9884\u6d4b\u5316\u5408\u7269\u4ee3\u8c22\u53ca<\/span>\u6bd2\u7406\u5b66\u6027\u8d28\u65b9\u9762\u4e5f\u9646\u7eed\u5c55\u5f00\u7814\u7a76\u4e0e\u5e94\u7528\u3002Fernandez<\/span>\u7b49[69]\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u53d1\u5c55\u7684\u9884\u6d4b\u5316\u5408\u7269\u4e0d\u826f\u53cd\u5e94\u7684\u65b9<\/span>\u6cd5, \u57fa\u4e8e\u5316\u5408\u7269\u7684\u4e8c\u7ef4\u7ed3\u6784\u56fe, \u5728Tox21 \u7684\u6570\u636e\u96c6\u4e0a\u5bf9<\/span>\u4e0d\u826f\u53cd\u5e94\u9884\u6d4b\u7684\u51c6\u786e\u5ea6\u6bd4\u80a9\u76ee\u524d\u5176\u4ed6\u673a\u5668\u5b66\u4e60\u65b9<\/span>\u6cd5[70]\u3002<\/span><\/p>\n

\u7531\u4e8e\u836f\u7269\u6bd2\u6027\u5e38\u6765\u81ea\u4e8e\u836f\u7269\u5728\u4f53\u5185\u7684\u6d3b\u6027\u4ee3\u8c22<\/span>\u7269, \u5982\u836f\u7269\u8bf1\u5bfc\u7684\u809d\u810f\u6bd2\u6027[71]\u7b49, Hughes \u7b49[72]\u57fa\u4e8e\u6df1<\/span>\u5ea6\u5b66\u4e60\u5f00\u53d1\u4e86\u7b2c\u4e00\u4e2a\u53ef\u7528\u4e8e\u9884\u6d4b\u5316\u5408\u7269\u662f\u5426\u4f1a\u7ecf\u8fc7\u4e00<\/span>\u6b65\u6216\u4e24\u6b65\u5f62\u6210\u918c\u4ece\u800c\u6f5c\u5728\u5bfc\u81f4\u6bd2\u6027\u7684\u6a21\u578b, \u4ee5\u53ca\u5f00\u53d1<\/span>\u4e86\u7528\u4e8e\u9884\u6d4b\u5316\u5408\u7269\u662f\u5426\u5f62\u6210\u73af\u6c27\u5316\u7269\u4ece\u800c\u6f5c\u5728\u5bfc\u81f4\u6bd2<\/span>\u6027\u7684\u6a21\u578b[73], \u90fd\u6574\u5408\u5728XenoSite \u6a21\u5757\u4e2d(http:\/\/swami.<\/span>wustl.edu\/xenosite), \u53ef\u7528\u4e8e\u5feb\u901f\u7b5b\u9009\u5316\u5408\u7269\u6f5c\u5728\u6bd2\u6027\u3002<\/span><\/p>\n

\u540c\u65f6, \u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u4e5f\u7528\u4e8e\u9884\u6d4b\u5316\u5408\u7269\u7684\u5176\u4ed6\u6027\u8d28, \u5982<\/span>Lusci \u7b49[74]\u901a\u8fc7\u6539\u8fdb\u5316\u5408\u7269\u7684\u8868\u5f81\u65b9\u5f0f\u5e76\u7ed3\u5408\u6df1\u5ea6\u5b66<\/span>\u4e60\u4e2d\u7684\u9012\u5f52\u795e\u7ecf\u7f51\u7edc(recursive neural network, RNN),<\/span>\u5f00\u53d1\u4e86\u7528\u4e8e\u9884\u6d4b\u5316\u5408\u7269\u6eb6\u89e3\u5ea6\u7684AquaSol, \u5176\u51c6\u786e\u5ea6<\/span>\u4e0e\u5df2\u6709\u7684\u8ba1\u7b97\u65b9\u6cd5\u76f8\u5f53\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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7.3 \u5316\u5408\u7269\u5408\u6210\u8def\u7ebf\u9884\u6d4b<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u76ee\u524d\u5408\u6210\u8def\u7ebf\u7684\u8bbe\u8ba1\u4f9d\u8d56\u4e8e\u5316\u5b66\u5bb6\u7684\u7ecf\u9a8c\u548c\u77e5\u8bc6, \u6700\u5e38\u7528\u7684\u7b56\u7565\u662fE. J. Corey<\/span>\u63d0\u51fa\u7684\u9006\u5411\u5408\u6210[75]\u3002<\/span><\/p>\n

\u901a\u8fc7\u5b66\u4e60\u6d77\u91cf\u7684\u4e13\u5229\u53ca\u6587\u732e\u4e2d\u7684<\/span>\u5316\u5b66\u53cd\u5e94\u6765\u9884\u6d4b\u5316\u5b66\u53cd\u5e94, IBM\u516c\u53f8\u5c06\u6df1\u5ea6\u5b66\u4e60\u5728\u8bed<\/span>\u8a00\u5206\u6790\u4e2d\u7684\u7b97\u6cd5\u8f6c\u79fb\u5230\u5bf9\u5316\u5b66\u53cd\u5e94\u7684\u89e3\u6784\u4e0a, \u4ece\u800c\u628a<\/span>\u9884\u6d4b\u5316\u5b66\u53cd\u5e94\u7684\u95ee\u9898\u8f6c\u53d8\u4e3a\u8bed\u8a00\u7ffb\u8bd1\u7684\u95ee\u9898[76]\u3002<\/span><\/p>\n

Segler<\/span>\u7b49[77]\u91c7\u7528\u6df1\u5ea6\u5b66\u4e60\u7ed3\u5408\u8499\u7279\u5361\u6d1b\u7b97\u6cd5, \u901a\u8fc7\u5b66\u4e60\u5927\u91cf<\/span>\u5df2\u7ecf\u88ab\u591a\u6b21\u9a8c\u8bc1\u8fc7\u7684\u5316\u5b66\u53cd\u5e94\u540e, \u53ef\u91c7\u7528\u9006\u5411\u5408\u6210\u7684<\/span>\u7b56\u7565\u6765\u8bbe\u8ba1\u5408\u6210\u8def\u7ebf, \u6311\u9009\u51fa\u5408\u9002\u7684\u8d77\u59cb\u539f\u6599\u3002<\/span><\/p>\n

\u66f4\u91cd<\/span>\u8981\u7684\u662f, \u8be5\u65b9\u6cd5\u6bd4\u76ee\u524d\u5e38\u7528\u7684\u8ba1\u7b97\u673a\u8f85\u52a9\u5408\u6210\u8def\u7ebf\u8bbe<\/span>\u8ba1\u65b9\u6cd5\u8981\u9ad8\u6548, \u4e14\u5728\u53cc\u76f2\u6d4b\u8bd5\u4e2d\u5f97\u5230\u4e13\u4e1a\u4eba\u5458\u7684\u80af\u5b9a\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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8<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u6df1\u5ea6\u5b66\u4e60\u7684\u5c55\u671b<\/strong><\/p>\n<\/section>\n<\/section>\n

<\/section>\n<\/section>\n<\/section>\n<\/section>\n
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\u836f\u7269\u8bbe\u8ba1\u4f5c\u4e3a\u4e00\u95e8\u7efc\u5408\u5b66\u79d1, \u9700\u8981\u8003\u8651\u5316\u5408\u7269\u751f\u7269\u5b66\u6d3b\u6027\u3001\u836f\u4ee3\u52a8\u529b\u5b66\u3001\u836f\u6548\u52a8\u529b\u5b66\u3001\u6bd2\u7406\u5b66\u548c\u7269\u5316\u6027<\/span>\u8d28\u7b49\u5404\u65b9\u9762\u7684\u56e0\u7d20, \u800c\u6709\u4e9b\u56e0\u7d20\u5e76\u65e0\u6e05\u6670\u7684\u5224\u65ad\u6807\u51c6,<\/span>\u4e0d\u540c\u836f\u7269\u5316\u5b66\u5bb6\u5bf9\u540c\u4e00\u5206\u5b50\u7684\u8bc4\u4ef7\u4e5f\u5e38\u5e38\u5b58\u5728\u5206<\/span>\u6b67[78], \u8fd9\u5bf9\u4e8e\u76ee\u524d\u4ecd\u7136\u9700\u8981\u660e\u786e\u6570\u636e\u6807\u8bc6\u7684\u6df1\u5ea6\u5b66\u4e60<\/span>\u800c\u8a00\u662f\u8f83\u5927\u7684\u969c\u788d\u3002<\/span><\/p>\n

\u76ee\u524d\u7684\u6df1\u5ea6\u5b66\u4e60\u4f9d\u8d56\u4e8e\u9ad8\u8d28\u91cf\u6709\u6807\u8bc6\u7684\u5927\u6570\u636e\u96c6, \u8fd9\u5c31\u8981\u6c42\u6570\u636e\u70b9\u662f\u6e05\u6670\u7684, \u540c\u65f6\u662f\u4f4e<\/span>\u6210\u672c\u7684\u3002<\/span><\/p>\n

\u6df1\u5ea6\u5b66\u4e60\u4f5c\u4e3a\u5206\u6790\u6570\u636e\u63d0\u51fa\u5047\u8bf4\u7684\u5de5\u5177, \u6700\u9002<\/span>\u7528\u7684\u9886\u57df\u662f\u7f3a\u4e4f\u5047\u8bf4, \u4f46\u540c\u65f6\u53c8\u80fd\u4ee5\u8f83\u4f4e\u6210\u672c\u9a8c\u8bc1\u5047<\/span>\u8bf4\u7684\u9886\u57df, \u56e0\u800c\u9a8c\u8bc1\u4f53\u5916\u6d3b\u6027\u548c\u5316\u5b66\u5408\u6210\u7684\u9884\u6d4b\u53ef\u884c<\/span>\u6027\u66f4\u5927\u3002<\/span><\/p>\n

\u867d\u7136\u76ee\u524d\u6df1\u5ea6\u5b66\u4e60\u7684\u8fdb\u5c55\u4e3b\u8981\u4f53\u73b0\u5728\u76d1\u7763\u5b66<\/span>\u4e60, \u4f46\u662f\u53d1\u5c55\u7684\u65b9\u5411\u662f\u4e0d\u4f9d\u9760\u5927\u91cf\u6807\u6ce8\u6570\u636e\u7684\u975e\u76d1\u7763<\/span>\u5b66\u4e60[18]\u3002\u7528\u4e8e\u975e\u76d1\u7763\u5b66\u4e60\u7684\u65b0\u7f51\u7edc\u67b6\u6784\u9010\u6e10\u5174\u8d77, \u5982\u6df1<\/span>\u5ea6\u81ea\u52a8\u7f16\u7801\u5668\u7f51\u7edc(deep auto-encoder network, DEAN)<\/span>\u548c\u751f\u6210\u5bf9\u6297\u7f51\u7edc(generative adversarial networks, GANs)<\/span>\u7b49, \u5df2\u5f00\u59cb\u5e94\u7528\u4e8e\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0[79]\u3002<\/span><\/p>\n

Kadurin \u7b49[80]\u57fa<\/span>\u4e8eGANs \u5f00\u53d1\u7684druGAN \u7528\u4e8e\u5168\u65b0\u5206\u5b50\u8bbe\u8ba1, \u80fd\u5904\u7406<\/span>\u5927\u91cf\u6570\u636e\u96c6, \u5728\u751f\u6210\u5206\u5b50\u6240\u9700\u7279\u6027\u4e0a\u53ef\u8c03\u8282\u6027\u5f3a, \u4ee5\u53ca<\/span>\u66f4\u6709\u6548\u5730\u5bf9\u56de\u5f52\u6a21\u578b\u8fdb\u884c\u65e0\u76d1\u7763\u9884\u8bad\u7ec3\u3002<\/span><\/p>\n

Altae-Tran<\/span>\u7b49\u5f00\u53d1\u7684\u8fed\u4ee3\u6c42\u7cbe\u957f\u77ed\u671f\u8bb0\u5fc6(iterative refinement <\/span>long short-term memory) \u65b0\u6784\u67b6, \u7528\u4e8e\u8fc1\u79fb\u5b66\u4e60, \u65e0\u9700<\/span>\u5927\u91cf\u6570\u636e\u96c6\u8fdb\u884c\u8bad\u7ec3, \u5728Tox21 \u6570\u636e\u96c6[69]\u548cSIDER \u6570<\/span>\u636e\u96c6[81]\u4e0a\u8868\u73b0\u826f\u597d[82]\u3002\u975e\u76d1\u7763\u5b66\u4e60\u7684\u4e00\u5927\u4f18\u52bf\u5373\u662f\u964d<\/span>\u4f4e\u5bf9\u6807\u6ce8\u6e05\u6670\u7684\u6570\u636e\u91cf\u7684\u8981\u6c42, \u662f\u6df1\u5ea6\u5b66\u4e60\u7684\u53d1\u5c55\u65b9<\/span>\u5411\u3002<\/span><\/p>\n

\u671f\u5f85\u4e0d\u65ad\u5b8c\u5584\u4e2d\u7684\u6df1\u5ea6\u5b66\u4e60\u5728\u771f\u5b9e\u4e16\u754c\u7684\u836f\u7269\u7814<\/span>\u53d1\u4e2d\u53d1\u6325\u66f4\u52a0\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/span><\/p>\n<\/section>\n<\/section>\n<\/section>\n

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

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\u8be6\u89c1\u539f\u6587\uff0c\u836f\u5b66\u5b66\u62a5\uff0c2019\u5e74<\/p>\n

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\u76f8\u5173\u516c\u5f00\u8bfe\u62a5\u540d<\/strong><\/p>\n

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4\u670823\u65e5\u91c7\u7528\u673a\u5668\u5b66\u4e60\u7684\u65b9\u6cd5\u6539\u5584\u5316\u5408\u7269\u7684ADMET\u548cPK\u6027\u8d28<\/a><\/p>\n

\uff08\u70b9\u51fb\u6253\u5f00\u94fe\u63a5\uff09<\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n


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\u514d\u8d23\u58f0\u660e<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n

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\u672c\u516c\u4f17\u53f7\u53d1\u5e03\u7684\u6587\u7ae0\u5747\u4e3a\u4fc3\u8fdb\u5236\u836f\u754c\u540c\u884c\u7684\u4ea4\u6d41\u4e0e\u5b66\u4e60\uff1b\u5185\u5bb9\u7531\u5c0f\u7f16\u67e5\u9605\u6587\u732e\u9009\u53d6\uff0c\u6392\u7248\u4e0e\u7f16\u8f91\u4e3a\u539f\u521b\u3002\u5982\u8f6c\u8f7d\uff0c\u8bf7\u6ce8\u660e\u6765\u6e90\u3002<\/p>\n

\u9009\u53d6\u7684\u6587\u7ae0\u5df2\u660e\u786e\u6ce8\u660e\u6765\u6e90\u548c\u4f5c\u8005\uff0c\u7248\u6743\u5f52\u539f\u4f5c\u8005\u6240\u6709\uff0c\u5982\u6d89\u53ca\u4f5c\u54c1\u5185\u5bb9\u3001\u7248\u6743\u6216\u5176\u4ed6\u95ee\u9898\uff0c\u8bf7\u8054\u7cfb\u6211\u4eec\u8fdb\u884c\u5220\u9664\u3002<\/strong><\/p>\n

\u6587\u7ae0\u5185\u5bb9\u4e3a\u4f5c\u8005\u89c2\u70b9\uff0c\u4e0d\u4ee3\u8868\u672c\u516c\u4f17\u53f7\u7acb\u573a\u3002<\/p>\n<\/section>\n<\/section>\n<\/section>\n

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\u6587\u7ae0\u641c\u7d22<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n

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\"\u6df1\u5ea6\u5b66\u4e60\u5728\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u4e2d\u7684\u5e94\u7528\"<\/section>\n<\/section>\n<\/section>\n<\/section>\n


<\/p>\n<\/p><\/div>\n","protected":false},"excerpt":{"rendered":"

\u6df1\u5ea6\u5b66\u4e60\u5728\u836f\u7269\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u4e2d\u7684\u5e94\u7528 Deep Learning in Drug Design and Disco […]<\/p>\n","protected":false},"author":1,"featured_media":98753,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[1],"tags":[],"_links":{"self":[{"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/posts\/98752"}],"collection":[{"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/comments?post=98752"}],"version-history":[{"count":1,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/posts\/98752\/revisions"}],"predecessor-version":[{"id":98763,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/posts\/98752\/revisions\/98763"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/media\/98753"}],"wp:attachment":[{"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/media?parent=98752"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/categories?post=98752"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.05921.net\/index.php\/wp-json\/wp\/v2\/tags?post=98752"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}