{"id":976,"date":"2020-05-11T10:16:05","date_gmt":"2020-05-11T02:16:05","guid":{"rendered":"http:\/\/www.huanglab.org.cn\/wordpress\/?p=976"},"modified":"2020-05-11T10:26:46","modified_gmt":"2020-05-11T02:26:46","slug":"ai%e5%b1%85%e7%84%b6%e6%97%a0%e9%9c%80%e5%ad%a6%e4%b9%a0%e8%9b%8b%e7%99%bd-%e9%85%8d%e4%bd%93%e7%9b%b8%e4%ba%92%e4%bd%9c%e7%94%a8%e5%b0%b1%e8%83%bd%e8%ae%a1%e7%ae%97%e8%9b%8b%e7%99%bd-%e9%85%8d","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=976","title":{"rendered":"AI \u5c45\u7136\u65e0\u9700\u5b66\u4e60\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5c31\u80fd\u8ba1\u7b97\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u80fd\u529b\uff1f"},"content":{"rendered":"\n<p>\u3000\u30002020 \u5e74 2 \u6708 25 \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\u300aFrontiers in Pharmacology\u300b\u6742\u5fd7\u53d1\u8868\u9898\u4e3a\u201cPredicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets\u201d\u7684\u6587\u7ae0\uff0c\u53d1\u73b0 AI \u7528\u4e8e\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u65f6\uff0c\u5e38\u7528\u7684\u8bad\u7ec3\u96c6\uff08PDBbind\u548cDUD-E)\u5bf9AI\u6a21\u578b\u8bad\u7ec3\u5b58\u5728\u4e25\u91cd\u6570\u636e\u504f\u5411\uff08data bias)\uff0c\u5bfc\u81f4 AI \u6a21\u578b\u8868\u73b0\u865a\u9ad8\uff0c\u9884\u6d4b\u7f3a\u4e4f\u6cdb\u5316\u80fd\u529b\u548c\u9c81\u68d2\u6027\uff0c\u8bef\u5bfc\u672c\u9886\u57df\u7684\u65b9\u6cd5\u53d1\u5c55\u548c\u5b9e\u9645\u5e94\u7528\uff0c\u5e76\u57fa\u4e8e\u6b64\u63d0\u51fa\u4e86\u5982\u4f55\u5ba2\u89c2\u8bc4\u4f30 AI \u6a21\u578b\u7684\u89c2\u70b9\u548c\u5efa\u8bae\u3002<\/p>\n\n\n\n<p>\u3000\u3000\u8fd1\u5e74\u6765\uff0c\u57fa\u4e8e\u795e\u7ecf\u7f51\u7edc\u7684AI\u6a21\u578b\u591a\u6b21\u88ab\u5ba3\u79f0\u5728 PDBbind \u548c\/\u6216 DUD-E \u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u6570\u636e\u96c6\u4e0a\u83b7\u5f97\u4e86\u201c\u65e0\u4e0e\u4f26\u6bd4\u201d \uff08state-of-the-art\uff09\u7684\u8868\u73b0\uff0c\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u5f3a\u5f31\u7684\u80fd\u529b\u5c24\u4e3a\u7a81\u51fa\u3002\u4f46\u662f\u672c\u6587\u4f5c\u8005\u53d1\u73b0\uff0c\u4ec5\u57fa\u4e8e\u914d\u4f53\u5c0f\u5206\u5b50\u6570\u636e\u8bad\u7ec3AI\u6a21\u578b\u4e5f\u53ef\u4ee5\u83b7\u5f97\u540c\u6837\u201c\u65e0\u4e0e\u4f26\u6bd4\u201d\u201c\u7684\u8868\u73b0\uff0c\u63d0\u793aAI\u6a21\u578b\u5c45\u7136\u5b8c\u5168\u4e0d\u9700\u8981\u5b66\u5230\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5c31\u53ef\u4ee5\u201d\u201c\u9884\u6d4b\u201d\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u80fd\u529b\uff0c\u8fd9\u5c31\u548c\u836f\u8fd8\u6ca1\u5230\uff0c\u75c5\u5c31\u9664\u4e86\u5dee\u4e0d\u591a\u3002\u800c\u5f15\u8d77\u8fd9\u4e00\u6096\u8bba\u7684\u539f\u56e0\u662f\u2014 PDBbind \u548c DUD-E \u542b\u6709\u6570\u636e\u504f\u5411\u8bef\u5bfc\u4e86AI\u6a21\u578b\u3002<\/p>\n\n\n\n<p>\u3000\u3000\u6709\u4e00\u4e2a\u7ecf\u5178\u7684\u4f8b\u5b50\u53ef\u4ee5\u8bf4\u660e\u6570\u636e\u504f\u5411\u7684\u5371\u5bb3\uff1a1957 \u5e74\uff0c\u7f8e\u519b\u652f\u6301\u7684\u4e00\u9879\u7814\u7a76\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u795e\u7ecf\u7f51\u7edc\u9884\u6d4b\u6811\u6797\u4e2d\u662f\u5426\u6709\u5766\u514b\uff0c\u8bad\u7ec3\u96c6\u662f\u6709\u5766\u514b\u6216\u8005\u6ca1\u5766\u514b\u7684\u56fe\u7247\uff0c\u51c6\u786e\u5ea6\u60ca\u4eba\u3002\u4f46\u662f\u540e\u6765\u53d1\u73b0\uff0c\u6709\u5766\u514b\u7684\u56fe\u7247\u90fd\u662f\u5728\u9634\u5929\u62cd\u6444\u7684\uff0c\u800c\u6ca1\u5766\u514b\u7684\u56fe\u7247\u90fd\u662f\u5728\u6674\u5929\u62cd\u6444\u7684\uff0c\u8fd9\u4e2a\u8bad\u7ec3\u7684 AI \u6a21\u578b\u4e0d\u662f\u5766\u514b\u5206\u7c7b\u5668\uff0c\u800c\u662f\u5929\u6c14\u5206\u7c7b\u5668\uff01\u770b\u4f3c\u590d\u6742\u7684\u9884\u6d4b\u5766\u514b\u5b58\u5728\u4e0e\u5426\u7684\u56e0\u679c\u5173\u7cfb\u5b66\u4e60\uff0c\u88ab\u61d2\u60f0\u800c\u53c8\u6ed1\u5934\u7684 AI \u7528\u6700\u7b80\u5355\u7684\u5929\u6c14\u76f8\u5173\u6027\u6765\u66ff\u4ee3\uff0c\u628a\u4eba\u7c7b\u7cca\u5f04\u5176\u4e2d\u3002\u504f\u55dc\u5927\u6570\u636e\u7684AI\u662f\u52a8\u7269\u51f6\u731b\u7684\u9955\u992e\uff0c\u5e76\u975e\u4efb\u4eba\u6253\u626e\u7684\u5c0f\u83c7\u51c9\u3002\u9a6f\u670d AI \u9996\u5148\u9700\u8981\u6709\u4e00\u4e2a\u597d\u7684\u8bad\u7ec3\u96c6\uff0c\u5e94\u8be5\u5728\u76ee\u6807\u5c5e\u6027(\u5982\u662f\u5426\u6709\u5766\u514b)\u4e0a\u4e0e\u771f\u5b9e\u5206\u5e03\u76f8\u7b26\uff0c\u800c\u5728\u975e\u76ee\u6807\u5c5e\u6027(\u5982\u5929\u6c14)\u4e0a\u65e0\u504f\u5411\uff0c\u907f\u514d\u6a21\u578b\u5b66\u5230\u9690\u542b\u7684\u6570\u636e\u504f\u5411\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter\"><img loading=\"lazy\" width=\"334\" height=\"219\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image.png\" alt=\"\" class=\"wp-image-978\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image.png 334w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-300x197.png 300w\" sizes=\"(max-width: 334px) 100vw, 334px\" \/><\/figure><\/div>\n\n\n\n<p>\u3000\u3000PDBbind \u548c DUD-E \u5e76\u4e0d\u662f\u4e3a\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u9884\u6d4b\u800c\u4e13\u95e8\u6784\u5efa\u7684\u8bad\u7ec3\u96c6\uff0c\u5b83\u4eec\u7684\u4e3b\u8981\u89d2\u8272\u662f\u72ec\u7acb\u7684\u57fa\u51c6\u6d4b\u8bd5\u96c6\uff0c\u7528\u4e8e\u8bc4\u4f30\u6a21\u578b\u7684\u9884\u6d4b\u80fd\u529b\u3002\u8bad\u7ec3\u96c6\u9700\u8981\u4e0e\u6d4b\u8bd5\u96c6\u6709\u533a\u5206\u5ea6\uff0c\u8fd9\u662f\u57fa\u672c\u7684\u5e38\u8bc6\uff0c\u4e5f\u662f\u8bc4\u4f30\u6a21\u578b\u53ef\u9760\u6027\u7684\u91cd\u8981\u4f9d\u636e\u3002\u4f46\u7531\u4e8e\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u7684\u5b9e\u9a8c\u6570\u636e\u532e\u4e4f\uff0c\u5df2\u62a5\u9053\u7684AI\u6a21\u578b\u65e0\u5948\u53ea\u80fd\u5728 PDBbind \u548c DUD-E \u4e0a\u8fdb\u884c\u4ea4\u53c9\u9a8c\u8bc1\uff08\u5c06\u6570\u636e\u5206\u6210 k \u5206\uff0c\u5206\u522b\u53d6\u6bcf\u4e00\u4efd\u4e3a\u6d4b\u8bd5\u96c6\uff0c\u5176\u4ed6 k-1 \u4efd\u4e3a\u8bad\u7ec3\u96c6)\uff0c\u8bc4\u4f30 AI \u6a21\u578b\u9884\u6d4b\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u80fd\u529b\u3002\u8fd9\u79cd\u60c5\u51b5\u4e0b\u8bad\u7ec3\u51fa\u6765\u7684\u6a21\u578b\u53ef\u9760\u6027\u6709\u591a\u5927\uff1f\u4e3a\u4e86\u56de\u7b54\u8fd9\u4e2a\u95ee\u9898\uff0c\u672c\u6587\u4f5c\u8005\u9488\u5bf9 PDBbind \u548c DUD-E \u8bbe\u8ba1\u4e86\u57fa\u7ebf\u6a21\u578b(baseline)\u548c\u4ea4\u53c9\u9a8c\u8bc1\u5b9e\u9a8c\uff0c\u5206\u6790\u6a21\u578b\u4f1a\u5b66\u5230\u54ea\u4e9b\u9690\u542b\u7684\u6570\u636e\u504f\u5411\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter\"><img loading=\"lazy\" width=\"553\" height=\"640\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-1.png\" alt=\"\" class=\"wp-image-979\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-1.png 553w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-1-259x300.png 259w\" sizes=\"(max-width: 553px) 100vw, 553px\" \/><\/figure><\/div>\n\n\n\n<p>\u3000\u3000PDBbind \u6536\u96c6\u4e86 PDB \u86cb\u767d\u6676\u4f53\u7ed3\u6784\u6570\u636e\u5e93\u4e2d\u6709\u5b9e\u9a8c\u6d4b\u5f97\u7ed3\u5408\u5e38\u6570\u7684\u86cb\u767d-\u914d\u4f53\u590d\u5408\u4f53\uff0c\u6309\u6570\u636e\u8d28\u91cf(\u4f4e\u5230\u9ad8)\u548c\u6570\u91cf(\u5927\u5230\u5c0f)\u5206\u4e3a general (11987)\uff0crefined (3706) \u548c core (195) set\u3002\u672c\u6587\u4f5c\u8005\u5c06\u590d\u5408\u4f53\u62c6\u5206\u6210\u86cb\u767d\u548c\u914d\u4f53\uff0c\u5f62\u6210 3 \u4e2a PDBbind \u6570\u636e\u96c6: \u539f\u7248 PDBbind (Binding Complex)\uff0c\u53ea\u5305\u542b\u914d\u4f53\u7684 PDBbind (Ligand Alone) \u548c\u53ea\u5305\u542b\u86cb\u767d\u7684 PDBbind (Protein Alone)\u3002 \u4f7f\u7528\u65af\u5766\u798f\u5927\u5b66Pande\u5b9e\u9a8c\u5ba4\u53d1\u5c55\u7684\u539f\u5b50\u5377\u79ef\u795e\u7ecf\u7f51\u7edc(ACNN)\u6a21\u578b\uff0c\u5728 refined set \u6216 general set\u4e0a\u8bad\u7ec3\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u529b\u9884\u6d4b\u6a21\u578b\uff0c\u8bad\u7ec3\u96c6\u4e2d\u90fd\u53bb\u9664\u4e86 core set\uff0c \u7136\u540e\u9884\u6d4b core set\u4e2d\u590d\u5408\u7269\u7684\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5f3a\u5f31\uff0cACNN \u7684\u8868\u73b0\u89c1\u4e0b\u56fe\u3002\u53ef\u4ee5\u770b\u5230\uff0c\u4ec5\u4f7f\u7528\u86cb\u767d\u6216\u8005\u4ec5\u4f7f\u7528\u914d\u4f53\u7ed3\u6784\u4f5c\u4e3a\u8f93\u5165\u6765\u8ba1\u7b97\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u5f3a\u5f31\uff0c\u5c31\u80fd\u83b7\u5f97\u4e0e\u590d\u5408\u4f53\u4f5c\u4e3a\u8f93\u5165\u76f8\u8fd1\u751a\u81f3\u66f4\u597d\u7684\u8868\u73b0\uff0c\u53ef\u4ee5\u8bf4\u662f PDBbind v2015 core set \u4e0a\u7684\u201cstate-of-the-art\u201d\uff0c\u5728 PDBbind v2018\u4e0a\u8868\u73b0\u4e5f\u7c7b\u4f3c\u3002\u8be5\u7ed3\u679c\u63ed\u793a\u2014AI\u6a21\u578b\u5c45\u7136\u65e0\u9700\u5b66\u5230\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u6a21\u5f0f\u5c31\u53ef\u4ee5\u8ba1\u7b97\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\uff1f\u8fd9\u4e00\u8fdd\u53cd\u5e38\u7406\u7684\u73b0\u8c61\u53ea\u80fd\u53cd\u63a8\u5f97\u5230\u4e00\u4e2a\u5408\u7406\u7684\u89e3\u91ca \u2014 \u91c7\u7528 PDBbind \u6570\u636e\u8bad\u7ec3AI\u6a21\u578b\u6709\u4e25\u91cd\u504f\u5411\u6027\uff0c\u7b80\u800c\u8a00\u4e4b\uff0c\u5bf9\u9955\u992e AI \u800c\u8a00\uff0cPDBbind \u6570\u636e\u96c6\u5403\u4e0d\u9971\uff08\u6570\u636e\u91cf\u4e0d\u591f\u5927\uff09\uff0c\u8fd8\u4e25\u91cd\u504f\u98df\uff08\u591a\u6837\u6027\u4e0d\u591f\u9ad8\uff09\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter\"><img loading=\"lazy\" width=\"554\" height=\"222\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-4.png\" alt=\"\" class=\"wp-image-984\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-4.png 554w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-4-300x120.png 300w\" sizes=\"(max-width: 554px) 100vw, 554px\" \/><\/figure><\/div>\n\n\n\n<p>\u3000\u3000\u901a\u8fc7\u8fdb\u4e00\u6b65\u9650\u5236\u8bad\u7ec3\u96c6\u548c\u6d4b\u8bd5\u96c6\u95f4\u7684\u914d\u4f53\u5c0f\u5206\u5b50\u9aa8\u67b6(scaffold)\u6216\u8005\u86cb\u767d\u5e8f\u5217\u7684\u76f8\u4f3c\u5ea6\uff0c ACNN \u6a21\u578b\u7684\u8868\u73b0\u6709\u660e\u663e\u4e0b\u964d\uff0c\u8bf4\u660e\u6a21\u578b\u53ef\u80fd\u901a\u8fc7\u7b80\u5355\u7684\u914d\u4f53\u76f8\u4f3c\u5ea6\u6216\u8005\u86cb\u767d\u76f8\u4f3c\u5ea6\u201d\u9884\u6d4b\u201d\u86cb\u767d-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\uff0c\u5373\u7c7b\u4f3c\u7684\u914d\u4f53\u6709\u7c7b\u4f3c\u7684\u7ed3\u5408\u6d3b\u6027\uff0c\u7c7b\u4f3c\u7684\u86cb\u767d\u4e5f\u6709\u7c7b\u4f3c\u7684\u7ed3\u5408\u6d3b\u6027\uff0c\u800c\u65e0\u9700\u5b66\u5230\u590d\u6742\u7684\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u6a21\u5f0f\u3002\u4e24\u70b9\u4e4b\u95f4\uff0cAI \u6c38\u8fdc\u4f1a\u8d70\u6700\u77ed\u7684\u76f4\u7ebf\u3002\u8fd9\u4f53\u73b0\u4e86\u795e\u7ecf\u7f51\u7edc\u5f3a\u5927\u7684\u62df\u5408\u80fd\u529b\uff0c\u800c\u4e14\u5584\u4e8e\u53d1\u73b0\u76f8\u5173\u5173\u7cfb\u3002\u4f46\u662f\uff0c\u8fd9\u6837\u7684\u6a21\u578b\u53ea\u5728\u4e0e\u8bad\u7ec3\u96c6\u975e\u5e38\u8fd1\u4f3c\u7684\u573a\u666f\u4e2d\u624d\u80fd\u51c6\u786e\u9884\u6d4b\uff0c\u96be\u4ee5\u6cdb\u5316\uff0c\u9700\u8981\u6d77\u91cf\u4e14\u591a\u6837\u7684\u6570\u636e\u624d\u80fd\u6784\u5efa\u4e00\u4e2a\u9c81\u68d2\u7684 AI \u6a21\u578b\u3002\u5728\u86cb\u767d-\u914d\u4f53\u590d\u5408\u7269\u6676\u4f53\u7ed3\u6784\u548c\u6d3b\u6027\u6d4b\u5b9a\u6570\u636e\u532e\u4e4f\u4e14\u6602\u8d35\u7684\u9886\u57df\uff0c\u8fd9\u4e2a\u95ee\u9898\u663e\u5f97\u66f4\u96be\u4ee5\u514b\u670d\u3002\u56e0\u6b64\uff0c\u5f53\u8fd9\u4e9b\u6a21\u578b\u9762\u5bf9\u4e0e\u8bad\u7ec3\u96c6\u5929\u5dee\u5730\u522b\u7684\u771f\u5b9e\u4e16\u754c\u590d\u6742\u7684\u836f\u7269\u53d1\u73b0\u548c\u4f18\u5316\u7684\u60c5\u666f\u65f6\uff0c\u7eb8\u4e0a\u8c08\u5175\u611f\u547c\u4e4b\u6b32\u51fa\u3002<\/p>\n\n\n\n<p>\u3000\u3000\u65e2\u7136\u5b9e\u9a8c\u6765\u6e90\u7684\u6570\u636e\u4e0d\u591f\uff0c\u90a3\u662f\u4e0d\u662f\u53ef\u4ee5\u7528\u8ba1\u7b97\u673a\u751f\u6210\u7684\u6570\u636e\u6765\u8bad\u7ec3\u6a21\u578b\uff1fDUD\/DUD-E \u4f5c\u4e3a\u5e38\u7528\u7684\u5206\u5b50\u5bf9\u63a5\u57fa\u51c6\u6d4b\u8bd5\u96c6\uff0c\u4e0d\u4ec5\u5305\u542b\u5b9e\u9a8c\u6d4b\u5b9a\u7684 22886 \u4e2a\u6d3b\u6027\u5c0f\u5206\u5b50(active)\uff0c\u8fd8\u5305\u62ec 141 \u4e07\u7c7b\u836f\u5c0f\u5206\u5b50\u4f5c\u4e3a\u9634\u6027\u5bf9\u7167(decoy)\u3002Decoy \u9700\u8981\u548cactive\u6709\u76f8\u4f3c\u7684\u7406\u5316\u6027\u8d28\uff08\u5206\u5b50\u91cf\uff0c\u51c0\u7535\u8377\u7b49)\uff0c\u4f46\u4e0d\u540c\u7684\u62d3\u6251\u7ed3\u6784\uff08\u4ee5\u5206\u5b50\u6307\u7eb9\u8868\u5f81)\u51cf\u5c11\u5047\u9634\u6027\u3002\u5b83\u514b\u670d\u4e86\u4e4b\u524d\u57fa\u51c6\u6d4b\u8bd5\u96c6\u7684\u7f3a\u70b9\uff0c\u5373\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u4ec5\u901a\u8fc7\u7b80\u5355\u7684\u7406\u5316\u6027\u8d28\u5c31\u80fd\u5206\u8fa8active\u548cdecoy\uff0c\u5728\u57fa\u51c6\u6d4b\u8bd5\u96c6\u4e2d\u83b7\u5f97\u9ad8\u5206\u3002\u7531\u6b64\u53ef\u89c1\uff0c\u4f20\u7edf\u7684\u5206\u5b50\u5bf9\u63a5\u540c\u6837\u6389\u8fdb\u8fc7\u9677\u9631\uff08\u4ec5\u4f9d\u8d56\u7b80\u5355\u7684\u7406\u5316\u6027\u8d28\u6253\u5206\u6392\u540d\uff09\uff0c\u4f46\u901a\u8fc7\u8bbe\u7f6e\u5408\u7406\u7684\u9634\u6027\u5bf9\u7167\u722c\u4e86\u51fa\u6765\uff0c\u6709\u4e86\u53ef\u9760\u7684\u6d4b\u8bd5\u96c6\u7528\u4e8e\u5ba2\u89c2\u8bc4\u4f30\u65b9\u6cd5\u7684\u597d\u574f\u3002\u4f46AI\u7684\u96be\u9898\u5728\u4e8e\u6211\u4eec\u77e5\u9053\u5b83\u7684\u9677\u9631\u662f\u4ec0\u4e48\u5417\uff1f\u6570\u636e\u96c6\u7684\u76f8\u4f3c\u6027\uff1f\u6570\u636e\u96c6\u7684\u5927\u5c0f\uff1f\u4e3a\u4e86\u56de\u7b54\u8fd9\u4e2a\u95ee\u9898\uff0c\u5728\u6570\u636e\u91cf\u66f4\u5927\u7684DUD-E\u6570\u636e\u96c6\u8bad\u7ec3AI\u6a21\u578b\uff0c\u5206\u522b\u4ee5 6 \u79cd\u7406\u5316\u6027\u8d28(PROP)\u548c\u5206\u5b50\u6307\u7eb9(FP)\u4f5c\u4e3a\u8f93\u5165\u7279\u5f81\uff0c\u8bad\u7ec3\u968f\u673a\u68ee\u6797(RF)\u5bf9 active \u548c decoy \u8fdb\u884c\u5206\u7c7b\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter\"><img loading=\"lazy\" width=\"554\" height=\"204\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-2.png\" alt=\"\" class=\"wp-image-981\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-2.png 554w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-2-300x110.png 300w\" sizes=\"(max-width: 554px) 100vw, 554px\" \/><\/figure><\/div>\n\n\n\n<p>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u5f53\u4f7f\u7528 6 \u79cd\u7406\u5316\u6027\u8d28\u4e3a\u8f93\u5165\u7279\u5f81\uff0c\u5982\u679c\u968f\u673a\u5206\u4e3a 3 \u7ec4\u505a\u4ea4\u53c9\u9a8c\u8bc1(CV)\uff0c\u968f\u673a\u68ee\u6797\u5728DUD-E 102\u4e2a\u9776\u70b9\u7684\u5e73\u5747 AUC \u4e3a0.73\uff0c\u5e73\u5747\u524d 1% \u6d3b\u6027\u5c0f\u5206\u5b50\u5bcc\u96c6\u7cfb\u6570(EF1)\u4e3a 22.2\uff0c\u975e\u5e38\u63a5\u8fd1 DUD-E \u6587\u7ae0\u4e2d\u5206\u5b50\u5bf9\u63a5\u8f6f\u4ef6\u7684\u8868\u73b0 (AUC: 0.76, EF1: 19.8)\u3002\u5728\u53bb\u9664\u5206\u5b50\u91cf\u5927\u4e8e 500 \u7684\u5c0f\u5206\u5b50(\u5df2\u62a5\u9053\u6709\u504f\u5411)\uff0c\u5e76\u4e14\u6309\u86cb\u767d\u7c7b\u578b(class)\u8fdb\u884c\u5206\u7ec4\u4ea4\u53c9\u9a8c\u8bc1\uff0cAUC \u964d\u4e3a 0.66\uff0cEF1 \u964d\u4e3a 5.14\uff0c\u8bf4\u660e\u5728 DUD-E \u4e0a\u8bad\u7ec3\u7684\u6a21\u578b\u6709\u53ef\u80fd\u5b66\u5230\u7406\u5316\u6027\u8d28\u4e0a\u7684\u504f\u5411\u3002\u5305\u62ec\uff1a 1) active\u4e2d\u542b\u6709\u5206\u5b50\u91cf\u5927\u4e8e 500 \u7684\u5c0f\u5206\u5b50\uff0c\u800c decoy \u7531\u4e8e\u9650\u5b9a\u4e3a\u7c7b\u836f\u5c0f\u5206\u5b50\uff0c\u5206\u5b50\u91cf\u90fd\u5c0f\u4e8e500\uff1b 2) \u540c\u7c7b\u9776\u70b9\u7684 active \u7684\u7406\u5316\u6027\u8d28\u76f8\u4f3c\uff0c\u6a21\u578b\u53ef\u4ee5\u4ec5\u901a\u8fc7\u7406\u5316\u6027\u8d28\u533a\u5206 active \u548c decoy\u3002<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter\"><img loading=\"lazy\" width=\"550\" height=\"205\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-3.png\" alt=\"\" class=\"wp-image-983\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-3.png 550w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2020\/05\/image-3-300x112.png 300w\" sizes=\"(max-width: 550px) 100vw, 550px\" \/><\/figure><\/div>\n\n\n\n<p>\u3000\u3000\u5f53\u4f7f\u7528\u5206\u5b50\u6307\u7eb9\u4e3a\u8f93\u5165\u7279\u5f81\uff0c\u5373\u4f7f\u5728\u96be\u4ee5\u5b66\u5230\u7406\u5316\u6027\u8d28\u504f\u5411\u7684\u60c5\u51b5\u4e0b\uff0c\u968f\u673a\u68ee\u6797\u6a21\u578b\u4e5f\u80fd\u5f88\u597d\u5730\u533a\u5206 active \u548c decoy\u3002\u5c06\u5206\u5b50\u6307\u7eb9\u4e2d\u9ad8\u9891\u4e14\u5728 active \u548c decoy \u4e2d\u5dee\u5f02\u51fa\u73b0\u768484\u4e2a\u7279\u5f81\uff0c\u4ee5\u5728 ZINC \u6570\u636e\u5e93\u4e2d\u7684\u51fa\u73b0\u9891\u7387\u6392\u5e8f (\u89c1\u4e0a\u56fe)\uff0c\u53ef\u4ee5\u53d1\u73b0DUD-E \u5728\u62d3\u6251\u7ed3\u6784(\u5206\u5b50\u6307\u7eb9)\u4e0a\u5b58\u5728\u504f\u5411\u4e3b\u8981\u6709\u4e24\u4e2a\u539f\u56e0\uff1a1) DUD-E\u662f\u4eceZINC\u4e2d\u6311\u9009\u4e0eactive\u62d3\u6251\u7ed3\u6784\u4e0d\u76f8\u4f3c\u7684\u5c0f\u5206\u5b50\u4f5c\u4e3adecoy\uff0c\u6240\u4ee5active\u548cdecoy\u548c\u9884\u671f\u4e00\u6837\u6709\u660e\u663e\u5dee\u5f02\uff1b2) Decoy\u548cZINC \u7684\u5206\u5e03\u66f4\u63a5\u8fd1\uff0c\u8bf4\u660e active \u548c ZINC \u7684\u62d3\u6251\u7ed3\u6784\u5206\u5e03\u672c\u5c31\u4e0d\u540c\u3002DUD-E \u5728\u7406\u5316\u7279\u6027\u548c\u62d3\u6251\u7ed3\u6784\u4e0a\u90fd\u6709\u504f\u5411\uff0c\u53ea\u8981\u6a21\u578b\u53ef\u4ee5\u663e\u5f0f\u6216\u8005\u9690\u5f0f\u5730\u5b66\u5230\u8fd9\u4e9b\u7279\u5f81\uff0c\u5373\u4f7f\u57fa\u4e8e\u5bf9\u63a5\u7684\u590d\u5408\u4f53\u8bad\u7ec3\u6a21\u578b\uff0c\u4e5f\u96be\u4ee5\u907f\u514d\u88ab\u504f\u5dee\u8bef\u5bfc\u3002<\/p>\n\n\n\n<p>\u3000\u3000\u7efc\u4e0a\uff0c\u4f5c\u8005\u8ba4\u4e3a\u73b0\u9636\u6bb5\u7f3a\u4e4f\u5145\u8db3\u4e14\u65e0\u504f\u7684\u6570\u636e\u7528\u4e8e\u8bad\u7ec3\u57fa\u4e8e\u86cb\u767d-\u914d\u4f53\u590d\u5408\u7269\u7ed3\u6784\u7684 AI \u836f\u7269\u53d1\u73b0\u548c\u8bbe\u8ba1\u6a21\u578b\u3002\u7531\u4e8eAI\u6a21\u578b\u5f3a\u5927\u7684\u603b\u7ed3\u76f8\u5173\u6027\u7684\u80fd\u529b\uff0c\u4e3a\u4e86\u5408\u7406\u8bc4\u4f30AI\u6a21\u578b\u5bf9\u86cb\u767d-\u914d\u4f53\u7ed3\u5408\u5f3a\u5f31\u7684\u9884\u6d4b\u80fd\u529b\uff0c\u4fc3\u8fdb\u8be5\u9886\u57df\u5730\u5065\u5eb7\u53d1\u5c55\uff0c\u63d0\u51fa\u4ee5\u4e0b\u5efa\u8bae\uff1a<\/p>\n\n\n\n<ol><li>PDBbind \u4ecd\u5c06\u662f\u76ee\u524d\u4e3a\u6b62\u6700\u5408\u9002\u7684\u5b9e\u9a8c\u6570\u636e\u96c6\u3002\u4f46\u5728\u4f7f\u7528 PDBbind \u8bad\u7ec3\u6a21\u578b\u65f6\uff0c\u5e94\u8be5\u8bbe\u7f6e protein alone \u548c ligand alone \u6a21\u578b\u4f5c\u4e3a\u57fa\u7ebf\u5bf9\u7167\uff0c\u4ee5\u6070\u5f53\u8bc4\u4f30\u6a21\u578b\u63d0\u5347\u7684\u539f\u56e0\u3002<\/li><li>\u5e94\u8be5\u7cfb\u7edf\u5730\u63a7\u5236\u8bad\u7ec3\u96c6\u548c\u6d4b\u8bd5\u96c6\u95f4\u7684\u86cb\u767d\u76f8\u4f3c\u5ea6\u548c\u914d\u4f53\u76f8\u4f3c\u5ea6\uff0c\u4ee5\u6070\u5f53\u8bc4\u4f30\u6a21\u578b\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/li><li>DUD-E \u6570\u636e\u96c6\u5e94\u8be5\u4f5c\u4e3a\u72ec\u7acb\u7684\u57fa\u51c6\u6d4b\u8bd5\u96c6\uff0c\u800c\u4e0d\u662f\u8bad\u7ec3\u96c6\u3002<\/li><\/ol>\n","protected":false},"excerpt":{"rendered":"<p>\u3000\u30002020 \u5e74 2 \u6708 25 \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\u300aFrontiers in Pharmacology\u300b\u6742\u5fd7\u53d1\u8868\u9898\u4e3a\u201cPredicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of 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