{"id":36924,"date":"2025-01-21T09:00:23","date_gmt":"2025-01-21T01:00:23","guid":{"rendered":"https:\/\/17aitech.com\/?p=36924"},"modified":"2025-01-21T09:00:23","modified_gmt":"2025-01-21T01:00:23","slug":"%e7%b2%be%e7%a1%ae%e5%b1%9e%e6%80%a7%e6%8e%a7%e5%88%b6%ef%bc%8c%e6%b9%96%e5%a4%a7%e3%80%81%e8%a5%bf%e7%94%b5%e4%bb%8e%e5%a4%b4%e8%8d%af%e7%89%a9%e8%ae%be%e8%ae%a1ai%e6%96%b9%e6%b3%95%ef%bc%8c%e7%99%bb","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36924","title":{"rendered":"\u7cbe\u786e\u5c5e\u6027\u63a7\u5236\uff0c\u6e56\u5927\u3001\u897f\u7535\u4ece\u5934\u836f\u7269\u8bbe\u8ba1AI\u65b9\u6cd5\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u7cbe\u786e\u5c5e\u6027\u63a7\u5236\uff0c\u6e56\u5927\u3001\u897f\u7535\u4ece\u5934\u836f\u7269\u8bbe\u8ba1AI\u65b9\u6cd5\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n

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

\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u6df1\u5ea6\u751f\u6210\u6a21\u578b<\/mark>\u5728\u836f\u7269\u4ece\u5934\u8bbe\u8ba1\u9886\u57df\u53d7\u5230\u5e7f\u6cdb\u5173\u6ce8\u3002\u7136\u800c\uff0c\u9488\u5bf9\u65b0\u9776\u70b9\u5408\u7406\u8bbe\u8ba1\u914d\u4f53\u5206\u5b50\u4ecd\u7136\u5177\u6709\u6311\u6218\u6027\uff0c\u7279\u522b\u662f\u5728\u63a7\u5236\u751f\u6210\u5206\u5b50\u7684\u6027\u8d28\u65b9\u9762\u3002<\/p>\n

\u5728\u8fd9\u91cc\uff0c\u53d7\u5230 DNA \u7f16\u7801\u5316\u5408\u7269\u5e93\u6280\u672f\u7684\u542f\u53d1\uff0c\u6e56\u5357\u5927\u5b66\u548c\u897f\u5b89\u7535\u5b50\u79d1\u6280\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86 DeepBlock\uff0c\u8fd9\u662f\u4e00\u79cd\u57fa\u4e8e\u5757\uff08block\uff09\u7684\u914d\u4f53\u751f\u6210\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\uff0c\u53ef\u6839\u636e\u76ee\u6807\u86cb\u767d\u8d28\u5e8f\u5217\u8fdb\u884c\u5b9a\u5236\uff0c\u540c\u65f6\u5b9e\u73b0\u7cbe\u786e\u7684\u5c5e\u6027\u63a7\u5236\u3002<\/p>\n

\u6b64\u5916\uff0cDeepBlock \u8fd8\u53ef\u4ee5\u7ed3\u5408\u4f18\u5316\u7b97\u6cd5\u548c\u6df1\u5ea6\u5b66\u4e60<\/mark>\u6765\u8c03\u63a7\u751f\u6210\u5206\u5b50\u7684\u6027\u8d28\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cA deep learning approach for rational ligand generation with toxicity control via reactive building blocks<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 11 \u6708 8 \u65e5\u53d1\u5e03\u5728\u300aNature Computational Science<\/em>\u300b\u3002<\/p>\n

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

\u5bfb\u627e\u80fd\u591f\u4e0e\u7279\u5b9a\u86cb\u767d\u8d28\u7ed3\u5408\u7684\u5c0f\u5206\u5b50\u914d\u4f53\u662f\u836f\u7269\u53d1\u73b0<\/mark>\u4e2d\u7684\u5173\u952e\u73af\u8282\u3002\u865a\u62df\u7b5b\u9009\u5df2\u6210\u4e3a\u4e00\u79cd\u91cd\u8981\u65b9\u6cd5\uff0c\u5229\u7528\u8ba1\u7b97\u673a\u7a0b\u5e8f\u5728\u5c0f\u5206\u5b50\u5e93\u4e2d\u8bc6\u522b\u751f\u7269\u6d3b\u6027\u5316\u5408\u7269\u3002\u7136\u800c\uff0c\u865a\u62df\u7b5b\u9009\u7684\u6709\u6548\u6027\u53d7\u5230\u5de8\u5927\u5316\u5b66\u7a7a\u95f4\u548c\u6240\u7528\u5316\u5408\u7269\u5e93\u7684\u9650\u5236\u3002<\/p>\n

\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u4ece\u5934\u836f\u7269\u8bbe\u8ba1\u7b56\u7565\uff08\u4ece\u5934\u751f\u6210\u5206\u5b50\u7ed3\u6784\uff09\u63d0\u4f9b\u4e86\u4e00\u79cd\u6709\u5e0c\u671b\u7684\u9014\u5f84\uff0c\u53ef\u4ee5\u63a2\u7d22\u73b0\u6709\u5e93\u4e4b\u5916\u66f4\u5e7f\u9614\u7684\u5316\u5b66\u7a7a\u95f4\u3002<\/p>\n

\u8fd1\u5e74\u6765\uff0c\u8fd9\u4e9b\u6a21\u578b\u5728\u5206\u5b50\u751f\u6210\u4e0a\u53d6\u5f97\u4e86\u663e\u8457\u8fdb\u5c55\uff0c\u4f46\u5b83\u4eec\u901a\u5e38\u7f3a\u4e4f\u9488\u5bf9\u7279\u5b9a\u86cb\u767d\u8d28\u9776\u6807\u7684\u751f\u6210\u80fd\u529b\uff0c\u56e0\u6b64\u9700\u8981\u901a\u8fc7\u989d\u5916\u7b5b\u9009\u6216\u7ed3\u5408\u5f3a\u5316\u5b66\u4e60<\/mark>\u7b49\u6280\u672f\u6765\u5f25\u8865\u3002\u6b64\u5916\uff0c\u751f\u6210\u5206\u5b50\u7684\u53ef\u5408\u6210\u6027\u548c\u836f\u7269\u7684\u6bd2\u6027\u3001\u4ee3\u8c22\u7b49\u7279\u6027\u4e5f\u9700\u5728\u5b9e\u9645\u836f\u7269\u5f00\u53d1\u4e2d\u4e88\u4ee5\u8003\u8651\u3002<\/p>\n

DNA \u7f16\u7801\u5316\u5408\u7269\u5e93\u6280\u672f\u5df2\u6210\u4e3a\u4e00\u79cd\u5e7f\u6cdb\u63a5\u53d7\u7684\u6e7f\u5b9e\u9a8c\u5ba4\u836f\u7269\u53d1\u73b0<\/mark>\u65b9\u6cd5\u3002\u8be5\u65b9\u6cd5\u5229\u7528\u7ec4\u5408\u5316\u5b66\u901a\u8fc7\u5206\u5b50\u6784\u4ef6\u7684\u53cd\u5e94\u5feb\u901f\u751f\u6210\u5927\u91cf\u5019\u9009\u5316\u5408\u7269\u3002<\/p>\n

DeepBlock<\/strong><\/p>\n

\u53d7 DNA \u7f16\u7801\u5316\u5408\u7269\u5e93\u6280\u672f\u7684\u542f\u53d1\uff0c\u6e56\u5357\u5927\u5b66\u548c\u897f\u5b89\u7535\u5b50\u79d1\u6280\u5927\u5b66\u7684\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u6846\u67b6 DeepBlock\uff0c\u5229\u7528\u5206\u5b50\u6784\u4ef6\u8fdb\u884c\u4ece\u5934\u836f\u7269\u8bbe\u8ba1\u3002\u8fd9\u91cc\u7684\u6784\u4ef6\u8868\u793a\u80fd\u591f\u76f8\u4e92\u53d1\u751f\u5316\u5b66\u53cd\u5e94\u7684\u5206\u5b50\u7247\u6bb5\u3002<\/p>\n

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

\u56fe\u793a\uff1aDeepBlock \u6846\u67b6\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

DeepBlock \u7684\u6838\u5fc3\u7406\u5ff5\u662f\u5c06\u5206\u5b50\u751f\u6210\u8fc7\u7a0b\u5206\u89e3\u4e3a\u4e24\u4e2a\u8fde\u7eed\u6b65\u9aa4\uff1a\u9996\u5148\uff0c\u6839\u636e\u86cb\u767d\u8d28\u5e8f\u5217\u5d4c\u5165\u7279\u5f81\u751f\u6210\u6784\u5efa\u5757\uff0c\u7136\u540e\u5c06\u5176\u7ec4\u88c5\u6210\u5b8c\u6574\u7684\u5206\u5b50\u3002\u901a\u8fc7\u5229\u7528\u8fd9\u4e9b\u5757\u7684\u56fa\u6709\u5c5e\u6027\u53ca\u5176\u4e4b\u95f4\u7684\u5316\u5b66\u76f8\u4e92\u4f5c\u7528\uff0cDeepBlock \u53ef\u4ee5\u8bbe\u8ba1\u51fa\u66f4\u4f18\u8d28\u7684\u5408\u7406\u5206\u5b50\u3002<\/p>\n

\u57fa\u4e8e\u8fd9\u4e00\u7406\u5ff5\uff0c\u7814\u7a76\u4eba\u5458\u5728 DeepBlock \u4e2d\u8bbe\u8ba1\u4e86\u6709\u6548\u7684\u673a\u5236\u6765\u89e3\u51b3\u4e24\u4e2a\u5173\u952e\u4efb\u52a1\uff1a\u6839\u636e\u86cb\u767d\u8d28\u5e8f\u5217\u5b9a\u5236\u5206\u5b50\u751f\u6210\u548c\u751f\u6210\u8fc7\u7a0b\u4e2d\u7684\u5c5e\u6027\u63a7\u5236\u3002<\/p>\n

\u5728 DeepBlock \u4e2d\uff0c\u8be5\u56e2\u961f\u52a0\u5165\u4e86\u5757\u751f\u6210\u7f51\u7edc\uff08BGNet\uff09\uff0c\u8fd9\u662f\u4e00\u79cd\u6761\u4ef6\u6df1\u5ea6\u751f\u6210\u6a21\u578b<\/mark>\uff0c\u65e8\u5728\u6839\u636e\u7ed9\u5b9a\u7684\u86cb\u767d\u8d28\u5e8f\u5217\u751f\u6210\u5757\u5e8f\u5217\u3002BGNet \u7ed3\u5408\u4e86\u4e24\u4e2a\u5173\u952e\u7279\u6027\uff0c\u53ef\u663e\u8457\u63d0\u9ad8\u5176\u6027\u80fd\u3002<\/p>\n

\u9996\u5148\uff0c\u5b83\u7531\u4e00\u4e2a\u5728\u5927\u89c4\u6a21\u5206\u5b50\u6570\u636e\u96c6\u4e0a\u9884\u8bad\u7ec3\u7684\u5206\u5b50\u5757\u81ea\u52a8\u7f16\u7801\u5668<\/mark>\u6784\u5efa\u800c\u6210\uff0c\u5b83\u5305\u542b 10,701 \u4e2a\u5757\u7684\u5e7f\u6cdb\u8bcd\u5178\uff0c\u5176\u4e2d\u5305\u542b\u5404\u79cd\u5e38\u7528\u7684\u7247\u6bb5\u3002\u8fd9\u79cd\u9884\u8bad\u7ec3\u6269\u5c55\u4e86\u5316\u5b66\u7a7a\u95f4\uff0c\u5e76\u7f13\u89e3\u4e86\u7531\u4e8e\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u6570\u636e\u96c6\u7684\u5927\u5c0f\u6709\u9650\u800c\u5bfc\u81f4\u7684\u6f5c\u5728\u8fc7\u5ea6\u62df\u5408\u3002<\/p>\n

\u5176\u6b21\uff0c\u7814\u7a76\u4eba\u5458\u5728 DeepBlock \u4e2d\u5f15\u5165\u4e86\u4e00\u4e2a\u5173\u952e\u7ec4\u4ef6\u2014\u2014\u9776\u6807\u8d21\u732e\u611f\u77e5<\/mark>\u6a21\u5757\u3002\u8be5\u6a21\u5757\u589e\u5f3a\u4e86\u6a21\u578b\u81ea\u4e3b\u8bc6\u522b\u914d\u4f53\u4e0e\u6b8b\u57fa\u4e4b\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u80fd\u529b\uff0c\u5f25\u8865\u4e86\u86cb\u767d\u8d28\u5e8f\u5217\u4e2d 3D \u7ed3\u6784\u4fe1\u606f\u7684\u7f3a\u5931\u3002<\/p>\n

BGNet \u4e2d\u8fd9\u4e24\u4e2a\u7279\u5f81\u7684\u7ed3\u5408\u51f8\u663e\u4e86\u5176\u751f\u6210\u591a\u6837\u5316\u548c\u751f\u7269\u6d3b\u6027\u5206\u5b50\u7247\u6bb5\u7684\u80fd\u529b\uff0c\u6709\u6548\u5730\u89e3\u51b3\u4e86\u86cb\u767d\u8d28\u5e8f\u5217\u6570\u636e\u5e26\u6765\u7684\u6311\u6218\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f18\u5316\u524d\u540e\u4eb2\u548c\u529b\u5bf9\u6bd4\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6b64\u5916\uff0c\u8be5\u56e2\u961f\u5c06 BGNet \u4e0e\u6a21\u62df\u9000\u706b (SA) \u7b97\u6cd5\u6216\u8d1d\u53f6\u65af\u4f18\u5316 (BO) \u7ed3\u5408\u4f7f\u7528\u6765\u63a7\u5236\u751f\u6210\u8fc7\u7a0b\uff0c\u65e8\u5728\u589e\u5f3a\u5176\u4ed6\u7279\u6027\uff0c\u540c\u65f6\u4fdd\u7559\u5176\u5bf9\u76ee\u6807\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f18\u5316\u8fc7\u7a0b\u548c\u7ed3\u679c\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7814\u7a76\u56e2\u961f\u8fd8\u8fdb\u884c\u4e86\u4ee5\u836f\u7269\u6bd2\u6027\u4e3a\u4f18\u5316\u76ee\u6807\u7684\u5b9e\u9a8c\u3002\u5f53\u4e0e\u4ee5\u6bd2\u6027\u4e3a\u4f18\u5316\u76ee\u6807\u7684\u6a21\u62df\u9000\u706b\u6216\u8d1d\u53f6\u65af\u4f18\u5316\u76f8\u7ed3\u5408\u65f6\uff0cDeepBlock \u6210\u529f\u751f\u6210\u5177\u6709\u4f4e\u6bd2\u6027\u7684\u914d\u4f53\uff0c\u540c\u65f6\u4fdd\u7559\u4e0e\u9776\u6807\u7684\u4eb2\u548c\u529b\u3002<\/p>\n

\u672a\u6765\u5de5\u4f5c<\/strong><\/p>\n

\u8be5\u65b9\u6cd5\u4e5f\u5b58\u5728\u5c40\u9650\u6027\u3002<\/p>\n

DeepBlock \u76ee\u524d\u53ea\u80fd\u4ece\u73b0\u6709\u7684\u5757\u5b57\u5178\u4e2d\u751f\u6210\u5757\uff0c\u56e0\u6b64\u9650\u5236\u4e86\u5176\u751f\u6210\u7684\u5206\u5b50\u7684\u591a\u6837\u6027\u3002<\/p>\n

\u8be5\u56e2\u961f\u672a\u6765\u7684\u7814\u7a76\u65b9\u5411\u662f\u63a2\u7d22\u4ece\u5934\u751f\u6210\u5757\u7684\u65b9\u6cd5\uff0c\u4ece\u800c\u5c06\u8be5\u6a21\u578b\u4ece\u73b0\u6709\u5b57\u5178\u5757\u7684\u9650\u5236\u4e2d\u89e3\u653e\u51fa\u6765\uff0c\u5e76\u91ca\u653e\u5176\u53ef\u4ee5\u521b\u5efa\u7684\u5206\u5b50\u7684\u66f4\u5927\u591a\u529f\u80fd\u6027\u548c\u65b0\u9896\u6027\u7684\u6f5c\u529b\u3002<\/p>\n

\u6b64\u5916\uff0cDeepBlock \u751f\u6210\u4e8c\u7ef4 (2D) \u5206\u5b50\u7ed3\u6784\u4f5c\u4e3a\u00a0SMILES\u00a0\u5b57\u7b26\u4e32\uff0c\u63d0\u4f9b\u53ef\u63a7\u5c5e\u6027\u548c\u5bf9\u65b0\u76ee\u6807\u7684\u9002\u7528\u6027\u3002\u867d\u7136 SMILES \u5b57\u7b26\u4e32\u4e3a\u5404\u79cd\u836f\u7269\u5f00\u53d1\u573a\u666f\u63d0\u4f9b\u4e86\u8db3\u591f\u7684\u7ed3\u6784\u4fe1\u606f\uff0c\u4f46\u5b83\u4eec\u7f3a\u4e4f 3D \u7ed3\u6784\u7ec6\u8282\u3002<\/p>\n

\u672a\u6765\u7684\u7814\u7a76\u5c06\u4fa7\u91cd\u4e8e\u5c06\u8be5\u65b9\u6cd5\u4e0e LiGAN \u7b49\u65b9\u6cd5\u76f8\u7ed3\u5408\uff0c\u4ee5\u5f00\u53d1\u57fa\u4e8e\u5206\u5b50\u6784\u5efa\u5757\u7684\u53d7\u63a7 3D \u5206\u5b50\u751f\u6210\u65b9\u6cd5\u3002\u8fd9\u79cd\u6df7\u5408\u65b9\u6cd5\u53ef\u4ee5\u7ed3\u5408 2D \u548c 3D \u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u7684\u4f18\u52bf\uff0c\u4ece\u800c\u6709\u53ef\u80fd\u63d0\u9ad8\u836f\u7269\u53d1\u73b0<\/mark>\u7684\u6548\u7387\u548c\u6709\u6548\u6027\u3002<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s43588-024-00718-0<\/em><\/p>\n

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