{"id":1174,"date":"2022-11-19T14:28:13","date_gmt":"2022-11-19T06:28:13","guid":{"rendered":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1174"},"modified":"2022-11-19T14:35:31","modified_gmt":"2022-11-19T06:35:31","slug":"jcim-%e9%80%8f%e8%bf%87%e8%a1%a8%e9%9d%a2%e7%8e%b0%e8%b1%a1%e7%9c%8b%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e6%89%93%e5%88%86%e5%87%bd%e6%95%b0","status":"publish","type":"post","link":"https:\/\/www.huanglab.org.cn\/wordpress\/?p=1174","title":{"rendered":"JCIM | \u900f\u8fc7\u8868\u9762\u73b0\u8c61\u770b\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570"},"content":{"rendered":"\n<figure class=\"wp-block-image size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5.jpg\"><img loading=\"lazy\" decoding=\"async\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5-1024x1014.jpg\" alt=\"\" class=\"wp-image-1175\" width=\"265\" height=\"262\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5-1024x1014.jpg 1024w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5-300x297.jpg 300w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5-768x761.jpg 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/5.jpg 1292w\" sizes=\"auto, (max-width: 265px) 100vw, 265px\" \/><\/a><figcaption>\u6731\u6167\u535a\u58eb\u751f\uff0c\u672c\u6587\u7684\u7b2c\u4e00\u4f5c\u8005\u3002<\/figcaption><\/figure>\n\n\n\n<p>\u8fd1\u5e74\u6765\uff0c\u673a\u5668\u5b66\u4e60\uff08\u5305\u62ec\u6df1\u5ea6\u5b66\u4e60\uff09\u6253\u5206\u51fd\u6570\u88ab\u5e7f\u6cdb\u7528\u4e8e\u9884\u6d4b\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u81ea\u7531\u80fd\uff0c\u5e76\u4e14\u5728\u67d0\u4e9bbenchmark\u6570\u636e\u96c6\u4e0a\u8868\u73b0\u51fa\u4f18\u5f02\u7684\u9884\u6d4b\u80fd\u529b\u3002\u4f46\u5982\u679c\u6d4b\u8bd5\u96c6\u542b\u6709\u4e0e\u8bad\u7ec3\u96c6\u76f8\u4f3c\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u4f53\uff0c\u90a3\u4e48\u673a\u5668\u5b66\u4e60\u53ef\u80fd\u4ec5\u901a\u8fc7\u201c\u5b66\u4e60\u201d\u8bad\u7ec3\u96c6\u7684\u7279\u5b9a\u5206\u5e03\uff0c\u5c31\u80fd\u5728\u7c7b\u4f3c\u5206\u5e03\u7684\u6d4b\u8bd5\u96c6\u4e0a\u53d6\u5f97\u4f18\u5f02\u8868\u73b0\u3002\u4f46\u8fd9\u53ea\u662f\u4e00\u79cd\u8868\u9762\u73b0\u8c61\uff0c\u56e0\u4e3a\u8fd9\u7c7b\u6a21\u578b\u5f80\u5f80\u5728\u5f02\u5206\u5e03\u7684\u6570\u636e\u96c6\u4e0a\u8868\u73b0\u4e0d\u7406\u60f3\uff0c\u5373\u4e0d\u5177\u5907\u6cdb\u5316\u80fd\u529b\uff08Generalization 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https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/1-300x117.png 300w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/1-768x301.png 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/1.png 1124w\" sizes=\"auto, (max-width: 714px) 100vw, 714px\" \/><\/a><\/figure>\n\n\n\n<p>\u8fd1\u65e5\uff0c\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\/\u6e05\u534e\u5927\u5b66\u751f\u7269\u533b\u5b66\u4ea4\u53c9\u7814\u7a76\u6240\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u5728JCIM\u4e0a\u53d1\u8868\u201cAssessment of the Generalization Abilities of Machine-Learning Scoring Function for Structure-Based Virtual Screening\u201d\u4e00\u6587\u3002\u9ec4\u725b\u56e2\u961f\u5728\u76ee\u524d\u6253\u5206\u51fd\u6570\u6d4b\u8bc4\u5e38\u7528\u7684PDBbind\u6570\u636e\u96c6\u4e0a\u7cfb\u7edf\u6027\u5730\u6d4b\u8bd5\u4e8612\u79cd\u7528\u4e8e\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u81ea\u7531\u80fd\u9884\u6d4b\u7684\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u53d1\u73b0\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u5728\u65b0\u9776\u6807\u4e0a\u4e0d\u5177\u6709\u9884\u6d4b\u80fd\u529b\u3002<\/p>\n\n\n\n<p>\u901a\u8fc7\u53ef\u89e3\u91ca\u6027\u5206\u6790\uff0c\u4f5c\u8005\u53d1\u73b0\u6a21\u578b\u53ea\u5b66\u4e60\u5230\u4e86\u86cb\u767d-\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u201c\u8868\u9762\u201d\u2014\u2014\u5c0f\u5206\u5b50\u5305\u57cb\u6eb6\u5242\u53ef\u53ca\u8868\u9762\uff08Buried solvent accessible surface area, Buried SASA)\uff0c\u5373Buried SASA \u8d8a\u5927\uff0c\u9884\u6d4b\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u80fd\u8d8a\u5927\u3002\u9020\u6210\u8fd9\u79cd\u201c\u8868\u9762\u201d\u73b0\u8c61\u7684\u539f\u56e0\u662f\u673a\u5668\u5b66\u4e60\u6355\u6349\u5230PDBbind\u6570\u636e\u96c6\u91cc\u7279\u5b9a\u7684\u76f8\u5173\u6027\uff0c\u5c06\u7279\u5b9a\u7684\u76f8\u5173\u6027\u5f53\u4f5c\u666e\u9002\u7684\u56e0\u679c\u6027\u7528\u4e8e\u9884\u6d4b\u7ed3\u5408\u81ea\u7531\u80fd\uff0c\u4f46\u8fd9\u79cd\u7279\u5b9a\u7684\u76f8\u5173\u6027\u5374\u65e0\u6cd5\u5916\u63a8\u5230\u5f02\u5206\u5e03\u7684\u6570\u636e\u96c6\u3002\u201c\u8868\u9762\u201d\u73b0\u8c61\u518d\u6b21\u6572\u54cd\u8b66\u949f\uff0c\u9700\u8981\u91cd\u89c6\u6253\u5206\u51fd\u6570\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u91c7\u7528\u53ef\u89e3\u91ca\u6027\u5206\u6790\u6765\u7406\u89e3\u6a21\u578b\u80cc\u540e\u5b66\u4e60\u5230\u7684\u7279\u5f81\uff0c\u5bf9\u6539\u8fdb\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u6570\u636e\u96c6\u548c\u6a21\u578b\u7684\u6784\u5efa\u5177\u6709\u6307\u5bfc\u610f\u4e49\u3002<\/p>\n\n\n\n<p>\u9996\u5148\uff0c\u4f5c\u8005\u53d1\u73b0\u4f20\u7edf\u7684\u6839\u636e\u86cb\u767d\u8d28\u5e8f\u5217\u76f8\u4f3c\u6027\u7684\u65b9\u6cd5\u65e0\u6cd5\u5408\u7406\u5730\u5212\u5206\u86cb\u767d\u79cd\u7c7b\uff0c\u5bfc\u81f4\u90e8\u5206\u4e0e\u6d4b\u8bd5\u96c6\u76f8\u4f3c\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u4f53\u88ab\u5212\u5206\u5230\u8bad\u7ec3\u96c6\u4e2d\uff0c\u5f71\u54cd\u6cdb\u5316\u80fd\u529b\u7684\u8bc4\u4f30\u3002\u56e0\u6b64\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u57fa\u4e8e\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u53e3\u888b\u7684Pfam\u7ed3\u6784\u57df\u7684\u805a\u7c7b\u65b9\u6cd5\uff08Pfam cluster\uff09\uff0c\u5bf9PDBbind\u6570\u636e\u96c6\u51c6\u786e\u5206\u7c7b\uff1b\u63a5\u7740\u6d4b\u8bd5\u4e8612\u79cd\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u5728PDBbind Core set\uff0c\u968f\u673a\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Random-CV\uff09\uff0c\u6839\u636e\u5e8f\u5217\u76f8\u4f3c\u6027\u805a\u7c7b\u7684\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Seq-CV\uff09\uff0c\u548c\u4f7f\u7528Pfam cluster\u7684\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Pfam-CV\uff09\u4e0a\u7684\u7ed3\u679c\u3002\u53d1\u73b0\u6a21\u578b\u7684\u5404\u9879\u6307\u6807\uff08Rp, MAE, R2, 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https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/2-300x273.jpg 300w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/2-768x699.jpg 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/2.jpg 1435w\" sizes=\"auto, (max-width: 696px) 100vw, 696px\" \/><\/a><\/figure>\n\n\n\n<p>\u4f5c\u8005\u4f7f\u7528Shapley Additive exPlanations \u53ef\u89e3\u91ca\u6027\u65b9\u6cd5\u5206\u89e3RF-Score 42\u4e2a\u7279\u5f81\u7684\u91cd\u8981\u6027\uff0c\u53d1\u73b0\u6a21\u578b\u4e3b\u8981\u6839\u636eC-C\uff08\u86cb\u767d\u4e0a\u7684\u78b3\u539f\u5b50-\u5c0f\u5206\u5b50\u4e0a\u7684\u78b3\u539f\u5b50\uff09\u76f8\u4e92\u4f5c\u7528\u7684\u5927\u5c0f\u5728\u65b0\u9776\u6807\u4e0a\u8fdb\u884c\u9884\u6d4b\u3002\u56e0\u4e3a\u5176\u5b83\u6a21\u578b\u4e0d\u5177\u6709C-C\u76f8\u4e92\u4f5c\u7528\u8fd9\u4e2a\u7279\u5f81\uff0c\u4f5c\u8005\u4f7f\u7528\u4e0eC-C\u76f8\u4e92\u4f5c\u7528\u9ad8\u5ea6\u6b63\u76f8\u5173\u7684Buried SASA\u7279\u5f81\u89e3\u91ca\u5176\u5b83\u6a21\u578b\u3002\u7ed3\u679c\u53d1\u73b0\u4e0d\u4ec5RF-Score\u6a21\u578b\uff0c\u5176\u5b8311\u4e2a\u6a21\u578b\u7684\u9884\u6d4b\u7ed3\u679c\u90fd\u53ef\u4ee5\u7528Buried SASA\u89e3\u91ca\u2014\u2014\u5728\u6bcf\u7c7b\u86cb\u767d\uff08cluster\uff09\u4e2d\uff0c Buried SASA\u4e0e\u7ed3\u5408\u81ea\u7531\u80fd\u76f8\u5173\u5ea6\u8d8a\u9ad8\uff08SASA\u76f8\u5173\u6027\uff09\uff0c\u6a21\u578b\u5728\u8be5\u7c7b\u4e2d\u8868\u73b0\u8d8a\u597d\uff08\u6a21\u578b\u8868\u73b0\uff09\u3002\u8003\u8651\u6240\u6709\u86cb\u767d\u79cd\u7c7b\uff0cSASA\u76f8\u5173\u6027\u548c\u6a21\u578b\u8868\u73b0\u5448\u6b63\u76f8\u5173\uff0c\u4e0d\u540c\u6a21\u578b\u7684\u76f8\u5173\u7a0b\u5ea6\u4e0d\u540c\uff08Rp \u57280.4\u52300.9\u4e4b\u95f4\uff09\uff0c\u5982RF-Score\u6a21\u578bRp\u4e3a0.66\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3.png\"><img loading=\"lazy\" decoding=\"async\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-938x1024.png\" alt=\"\" class=\"wp-image-1172\" width=\"620\" height=\"677\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-938x1024.png 938w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-275x300.png 275w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-768x839.png 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-1407x1536.png 1407w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/3-1876x2048.png 1876w\" sizes=\"auto, (max-width: 620px) 100vw, 620px\" \/><\/a><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p>\u6a21\u578b\u5b66\u4e60\u5230Buried SASA\u8fd9\u4e00\u7279\u5f81\u7684\u539f\u56e0\u662f\u6a21\u578b\u4ece\u6570\u636e\u96c6\u4e2d\u5b66\u4e60\u5230\u4e86\u7279\u5b9a\u7684\u76f8\u5173\u6027\uff1a\u5728PDBbind\u6570\u636e\u96c6\u4e2d\uff0c\u5b9e\u9a8c\u6d4b\u5f97\u7684\u7ed3\u5408\u80fd\u4e0eBuried SASA\u6574\u4f53\u5448\u6b63\u76f8\u5173\uff08Rp=0.39\uff09\uff1b\u5c24\u5176\u5728\u67d0\u4e00\u4e9b\u86cb\u767d\u79cd\u7c7b\u4e2d(SH2-like, Cyclophil-like, Calcineurin)\uff0c\u7531\u4e8e\u4f7f\u7528\u4e86fragment-to-lead\u4f18\u5316\u7b56\u7565\uff0c\u6216\u542b\u6709\u591a\u80bd\u7c7b\u5927\u5206\u5b50\uff0cRp\u5927\u4e8e0.7\u3002\u4e00\u822c\u800c\u8a00\uff0c\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u5bf9\u6570\u636e\u96c6\u4e2d\u7684\u76f8\u5173\u6027\u975e\u5e38\u654f\u611f\uff0c\u4f46\u7279\u5b9a\u7684\u76f8\u5173\u6027\u5e76\u4e0d\u4ee3\u8868\u666e\u9002\u7684\u56e0\u679c\u6027\u3002\u6211\u4eec\u731c\u6d4b\u56e0\u4e3aPDBbind\u6570\u636e\u96c6\u4ec5\u5305\u542b\u9633\u6027\u6837\u672c\uff08\u6d3b\u6027\u5c0f\u5206\u5b50\uff0c\u7ed3\u5408\u8db3\u591f\u7a33\u5b9a\u5e76\u89e3\u51fa\u590d\u5408\u4f53\u6676\u4f53\u7ed3\u6784\uff09\uff0c\u6240\u4ee5Buried SASA\u4e0e\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u80fd\u5448\u6b63\u76f8\u5173\u3002\u771f\u5b9e\u7684\u865a\u62df\u7b5b\u9009\u9700\u8981\u4ece\u6d77\u91cf\u9634\u6027\u6837\u672c\uff08\u65e0\u6d3b\u6027\u5c0f\u5206\u5b50\uff09\u4e2d\u6311\u9009\u9633\u6027\u6837\u672c\uff08\u6d3b\u6027\u5206\u5b50)\uff0c\u4e00\u4e2a\u4ec5\u4ecePDBbind\u6570\u636e\u96c6\u5b66\u4f1a\u7279\u5b9a\u7684SASA\u76f8\u5173\u6027\u7684\u6a21\u578b\u5fc5\u7136\u65e0\u6cd5\u5e94\u7528\u4e8e\u771f\u5b9e\u7684\u865a\u62df\u7b5b\u9009\u3002<\/p>\n\n\n\n<p>\u7efc\u4e0a\u6240\u8ff0\uff0c\u9ec4\u725b\u56e2\u961f\u7684\u8fd9\u9879\u5de5\u4f5c\u900f\u8fc7\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u8868\u73b0\u4f18\u5f02\u7684\u8868\u9762\u73b0\u8c61\uff0c\u770b\u5230\u4e86\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u6df1\u85cf\u6697\u5904\u7684\u201c\u8868\u9762\u201d\u73b0\u8c61\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><a href=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4.png\"><img loading=\"lazy\" decoding=\"async\" src=\"http:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-1024x685.png\" alt=\"\" class=\"wp-image-1173\" width=\"683\" height=\"456\" srcset=\"https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-1024x685.png 1024w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-300x201.png 300w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-768x514.png 768w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-1536x1027.png 1536w, https:\/\/www.huanglab.org.cn\/wordpress\/wp-content\/uploads\/2022\/11\/4-2048x1370.png 2048w\" sizes=\"auto, (max-width: 683px) 100vw, 683px\" \/><\/a><\/figure>\n\n\n\n<p>\u539f\u6587\u94fe\u63a5\uff1a<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01149\">https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01149<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u8fd1\u5e74\u6765\uff0c\u673a\u5668\u5b66\u4e60\uff08\u5305\u62ec\u6df1\u5ea6\u5b66\u4e60\uff09\u6253\u5206\u51fd\u6570\u88ab\u5e7f\u6cdb\u7528\u4e8e\u9884\u6d4b\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u81ea\u7531\u80fd\uff0c\u5e76\u4e14\u5728\u67d0\u4e9bbenchmark\u6570\u636e\u96c6\u4e0a\u8868\u73b0\u51fa\u4f18\u5f02\u7684\u9884\u6d4b\u80fd\u529b\u3002\u4f46\u5982\u679c\u6d4b\u8bd5\u96c6\u542b\u6709\u4e0e\u8bad\u7ec3\u96c6\u76f8\u4f3c\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u4f53\uff0c\u90a3\u4e48\u673a\u5668\u5b66\u4e60\u53ef\u80fd\u4ec5\u901a\u8fc7\u201c\u5b66\u4e60\u201d\u8bad\u7ec3\u96c6\u7684\u7279\u5b9a\u5206\u5e03\uff0c\u5c31\u80fd\u5728\u7c7b\u4f3c\u5206\u5e03\u7684\u6d4b\u8bd5\u96c6\u4e0a\u53d6\u5f97\u4f18\u5f02\u8868\u73b0\u3002\u4f46\u8fd9\u53ea\u662f\u4e00\u79cd\u8868\u9762\u73b0\u8c61\uff0c\u56e0\u4e3a\u8fd9\u7c7b\u6a21\u578b\u5f80\u5f80\u5728\u5f02\u5206\u5e03\u7684\u6570\u636e\u96c6\u4e0a\u8868\u73b0\u4e0d\u7406\u60f3\uff0c\u5373\u4e0d\u5177\u5907\u6cdb\u5316\u80fd\u529b\uff08Generalization ability\uff09\u3002 \u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u7684\u6838\u5fc3\u4f18\u52bf\u662f\u5728\u5168\u65b0\u9776\u70b9\u4e0a\u5bfb\u627e\u65b0\u9aa8\u67b6\u5c0f\u5206\u5b50\uff0c\u56e0\u6b64\uff0c\u673a\u5668\u5b66\u4e60\u662f\u5426\u771f\u6b63\u5b66\u4e60\u5230\u86cb\u767d-\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\uff0c\u5176\u6253\u5206\u51fd\u6570\u662f\u5426\u5177\u6709\u6cdb\u5316\u80fd\u529b\u81f3\u5173\u91cd\u8981\u3002 \u8fd1\u65e5\uff0c\u5317\u4eac\u751f\u547d\u79d1\u5b66\u7814\u7a76\u6240\/\u6e05\u534e\u5927\u5b66\u751f\u7269\u533b\u5b66\u4ea4\u53c9\u7814\u7a76\u6240\u9ec4\u725b\u5b9e\u9a8c\u5ba4\u5728JCIM\u4e0a\u53d1\u8868\u201cAssessment of the Generalization Abilities of Machine-Learning Scoring Function for Structure-Based Virtual Screening\u201d\u4e00\u6587\u3002\u9ec4\u725b\u56e2\u961f\u5728\u76ee\u524d\u6253\u5206\u51fd\u6570\u6d4b\u8bc4\u5e38\u7528\u7684PDBbind\u6570\u636e\u96c6\u4e0a\u7cfb\u7edf\u6027\u5730\u6d4b\u8bd5\u4e8612\u79cd\u7528\u4e8e\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u81ea\u7531\u80fd\u9884\u6d4b\u7684\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u53d1\u73b0\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u5728\u65b0\u9776\u6807\u4e0a\u4e0d\u5177\u6709\u9884\u6d4b\u80fd\u529b\u3002 \u901a\u8fc7\u53ef\u89e3\u91ca\u6027\u5206\u6790\uff0c\u4f5c\u8005\u53d1\u73b0\u6a21\u578b\u53ea\u5b66\u4e60\u5230\u4e86\u86cb\u767d-\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u201c\u8868\u9762\u201d\u2014\u2014\u5c0f\u5206\u5b50\u5305\u57cb\u6eb6\u5242\u53ef\u53ca\u8868\u9762\uff08Buried solvent accessible surface area, Buried SASA)\uff0c\u5373Buried SASA \u8d8a\u5927\uff0c\u9884\u6d4b\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u80fd\u8d8a\u5927\u3002\u9020\u6210\u8fd9\u79cd\u201c\u8868\u9762\u201d\u73b0\u8c61\u7684\u539f\u56e0\u662f\u673a\u5668\u5b66\u4e60\u6355\u6349\u5230PDBbind\u6570\u636e\u96c6\u91cc\u7279\u5b9a\u7684\u76f8\u5173\u6027\uff0c\u5c06\u7279\u5b9a\u7684\u76f8\u5173\u6027\u5f53\u4f5c\u666e\u9002\u7684\u56e0\u679c\u6027\u7528\u4e8e\u9884\u6d4b\u7ed3\u5408\u81ea\u7531\u80fd\uff0c\u4f46\u8fd9\u79cd\u7279\u5b9a\u7684\u76f8\u5173\u6027\u5374\u65e0\u6cd5\u5916\u63a8\u5230\u5f02\u5206\u5e03\u7684\u6570\u636e\u96c6\u3002\u201c\u8868\u9762\u201d\u73b0\u8c61\u518d\u6b21\u6572\u54cd\u8b66\u949f\uff0c\u9700\u8981\u91cd\u89c6\u6253\u5206\u51fd\u6570\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u91c7\u7528\u53ef\u89e3\u91ca\u6027\u5206\u6790\u6765\u7406\u89e3\u6a21\u578b\u80cc\u540e\u5b66\u4e60\u5230\u7684\u7279\u5f81\uff0c\u5bf9\u6539\u8fdb\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u6570\u636e\u96c6\u548c\u6a21\u578b\u7684\u6784\u5efa\u5177\u6709\u6307\u5bfc\u610f\u4e49\u3002 \u9996\u5148\uff0c\u4f5c\u8005\u53d1\u73b0\u4f20\u7edf\u7684\u6839\u636e\u86cb\u767d\u8d28\u5e8f\u5217\u76f8\u4f3c\u6027\u7684\u65b9\u6cd5\u65e0\u6cd5\u5408\u7406\u5730\u5212\u5206\u86cb\u767d\u79cd\u7c7b\uff0c\u5bfc\u81f4\u90e8\u5206\u4e0e\u6d4b\u8bd5\u96c6\u76f8\u4f3c\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u4f53\u88ab\u5212\u5206\u5230\u8bad\u7ec3\u96c6\u4e2d\uff0c\u5f71\u54cd\u6cdb\u5316\u80fd\u529b\u7684\u8bc4\u4f30\u3002\u56e0\u6b64\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u57fa\u4e8e\u86cb\u767d-\u5c0f\u5206\u5b50\u7ed3\u5408\u53e3\u888b\u7684Pfam\u7ed3\u6784\u57df\u7684\u805a\u7c7b\u65b9\u6cd5\uff08Pfam cluster\uff09\uff0c\u5bf9PDBbind\u6570\u636e\u96c6\u51c6\u786e\u5206\u7c7b\uff1b\u63a5\u7740\u6d4b\u8bd5\u4e8612\u79cd\u673a\u5668\u5b66\u4e60\u6253\u5206\u51fd\u6570\u5728PDBbind Core set\uff0c\u968f\u673a\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Random-CV\uff09\uff0c\u6839\u636e\u5e8f\u5217\u76f8\u4f3c\u6027\u805a\u7c7b\u7684\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Seq-CV\uff09\uff0c\u548c\u4f7f\u7528Pfam cluster\u7684\u4e09\u6298\u4ea4\u53c9\u9a8c\u8bc1\uff08Pfam-CV\uff09\u4e0a\u7684\u7ed3\u679c\u3002\u53d1\u73b0\u6a21\u578b\u7684\u5404\u9879\u6307\u6807\uff08Rp, MAE, R2, Rs\uff09\u5728\u56db\u6b21\u5b9e\u9a8c\u4e2d\u4f9d\u6b21\u53d8\u5dee\uff0c\u5728Pfam-CV\u7684\u5168\u65b0\u7684\u86cb\u767d-\u5c0f\u5206\u5b50\u590d\u5408\u4f53\u4e0a\uff0c\u57fa\u672c\u4e0d\u5177\u6709\u9884\u6d4b\u80fd\u529b\uff1b\u5e76\u4e14\u6a21\u578b\u8d8a\u590d\u6742\uff0c\u5728\u65b0\u9776\u6807\u4e0a\u7684\u6cdb\u5316\u80fd\u529b\u8d8a\u5dee\u3002\u76f8\u8f83\u800c\u8a00\uff0c\u57fa\u4e8e\u968f\u673a\u68ee\u6797\u7b97\u6cd5\u7684RF-Score\u5728\u65b0\u9776\u6807\u4e0a\u7684\u9884\u6d4b\u80fd\u529b\u6700\u597d\u3002 \u4f5c\u8005\u4f7f\u7528Shapley Additive exPlanations \u53ef\u89e3\u91ca\u6027\u65b9\u6cd5\u5206\u89e3RF-Score 42\u4e2a\u7279\u5f81\u7684\u91cd\u8981\u6027\uff0c\u53d1\u73b0\u6a21\u578b\u4e3b\u8981\u6839\u636eC-C\uff08\u86cb\u767d\u4e0a\u7684\u78b3\u539f\u5b50-\u5c0f\u5206\u5b50\u4e0a\u7684\u78b3\u539f\u5b50\uff09\u76f8\u4e92\u4f5c\u7528\u7684\u5927\u5c0f\u5728\u65b0\u9776\u6807\u4e0a\u8fdb\u884c\u9884\u6d4b\u3002\u56e0\u4e3a\u5176\u5b83\u6a21\u578b\u4e0d\u5177\u6709C-C\u76f8\u4e92\u4f5c\u7528\u8fd9\u4e2a\u7279\u5f81\uff0c\u4f5c\u8005\u4f7f\u7528\u4e0eC-C\u76f8\u4e92\u4f5c\u7528\u9ad8\u5ea6\u6b63\u76f8\u5173\u7684Buried SASA\u7279\u5f81\u89e3\u91ca\u5176\u5b83\u6a21\u578b\u3002\u7ed3\u679c\u53d1\u73b0\u4e0d\u4ec5RF-Score\u6a21\u578b\uff0c\u5176\u5b8311\u4e2a\u6a21\u578b\u7684\u9884\u6d4b\u7ed3\u679c\u90fd\u53ef\u4ee5\u7528Buried SASA\u89e3\u91ca\u2014\u2014\u5728\u6bcf\u7c7b\u86cb\u767d\uff08cluster\uff09\u4e2d\uff0c Buried 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