{"id":39354,"date":"2025-03-12T04:02:23","date_gmt":"2025-03-11T20:02:23","guid":{"rendered":"https:\/\/17aitech.com\/?p=39354"},"modified":"2025-03-12T04:02:23","modified_gmt":"2025-03-11T20:02:23","slug":"%e5%9f%ba%e4%ba%8e%e8%8d%af%e6%95%88%e5%9b%a2%e4%b8%8egpt%e4%bb%8e%e5%a4%b4%e7%94%9f%e6%88%90%e5%88%86%e5%ad%90%ef%bc%8c%e5%8c%97%e5%a4%a7%e5%bc%80%e5%8f%91transpharmer%e5%8a%a9%e5%8a%9b%e8%8d%af","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=39354","title":{"rendered":"\u57fa\u4e8e\u836f\u6548\u56e2\u4e0eGPT\u4ece\u5934\u751f\u6210\u5206\u5b50\uff0c\u5317\u5927\u5f00\u53d1TransPharmer\u52a9\u529b\u836f\u7269\u53d1\u73b0"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u57fa\u4e8e\u836f\u6548\u56e2\u4e0eGPT\u4ece\u5934\u751f\u6210\u5206\u5b50\uff0c\u5317\u5927\u5f00\u53d1TransPharmer\u52a9\u529b\u836f\u7269\u53d1\u73b0<\/a><\/p>\n

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

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

\u6df1\u5ea6\u751f\u6210\u6a21\u578b\u63a8\u52a8\u4e86\u836f\u7269\u53d1\u73b0\uff0c\u4f46\u751f\u6210\u7684\u5316\u5408\u7269\u901a\u5e38\u7ed3\u6784\u65b0\u9896\u6027\u6709\u9650\uff0c\u9650\u5236\u4e86\u836f\u7269\u5316\u5b66\u5bb6\u7684\u7075\u611f\u3002<\/p>\n

\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e2a\u95ee\u9898\uff0c\u5317\u4eac\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u5f00\u53d1\u4e86 TransPharmer\uff0c\u8fd9\u662f\u4e00\u79cd\u751f\u6210\u6a21\u578b\uff0c\u5b83\u5c06\u57fa\u4e8e\u914d\u4f53\u7684\u53ef\u89e3\u91ca\u836f\u6548\u56e2\u6307\u7eb9\u4e0e\u57fa\u4e8e\u751f\u6210\u9884\u8bad\u7ec3 Transformer\uff08GPT\uff09\u7684\u6846\u67b6\u76f8\u7ed3\u5408\uff0c\u7528\u4e8e\u4ece\u5934\u751f\u6210\u5206\u5b50\u3002<\/p>\n

TransPharmer \u5728\u65e0\u6761\u4ef6\u5206\u5e03\u5b66\u4e60\u3001\u4ece\u5934\u751f\u6210\u548c\u836f\u6548\u56e2\u7ea6\u675f\u4e0b\u7684\u9aa8\u67b6\u6784\u5efa\u65b9\u9762\u8868\u73b0\u51fa\u8272\u3002\u5176\u72ec\u7279\u7684\u63a2\u7d22\u6a21\u5f0f\u53ef\u4ee5\u589e\u5f3a\u9aa8\u67b6\u8df3\u8dc3\uff0c\u751f\u6210\u7ed3\u6784\u4e0d\u540c\u4f46\u836f\u7406\u5b66\u76f8\u5173\u7684\u5316\u5408\u7269\u3002\u8fd9\u4e3a\u53d1\u73b0\u7ed3\u6784\u65b0\u9896\u4e14\u5177\u6709\u751f\u7269\u6d3b\u6027\u7684\u914d\u4f53\u63d0\u4f9b\u4e86\u4e00\u79cd\u6709\u524d\u9014\u7684\u5de5\u5177\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cAccelerating discovery of bioactive ligands with pharmacophore-informed generative models<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 3 \u6708 10 \u65e5\u53d1\u5e03\u5728\u300aNature Communications<\/em>\u300b\u3002<\/p>\n

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

\u8bc6\u522b\u5177\u6709\u9488\u5bf9\u76ee\u6807\u751f\u7269\u6d3b\u6027\u7684\u5316\u5408\u7269\u4e00\u76f4\u662f\u5408\u7406\u836f\u7269\u53d1\u73b0\u7684\u91cd\u8981\u76ee\u6807\u4e4b\u4e00\u3002\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u751f\u6210\u6a21\u578b\u5df2\u6210\u4e3a\u5f53\u524d\u7684\u4e3b\u8981\u65b9\u6cd5\uff0c\u8bc1\u660e\u4e86\u5176\u5728\u5b9e\u73b0\u8fd9\u4e00\u76ee\u6807\u65b9\u9762\u7684\u6709\u6548\u6027\u3002\u8bb8\u591a\u7814\u7a76\u4eba\u5458\u8fd8\u4e13\u6ce8\u4e8e\u901a\u8fc7\u7814\u7a76\u6a21\u578b\u7ec4\u4ef6\u7684\u591a\u79cd\u7ec4\u5408\uff08\u5305\u62ec\u67b6\u6784\u3001\u5206\u5b50\u8868\u793a\u548c\u4f18\u5316\u7b97\u6cd5\uff09\u6765\u63a2\u7d22\u5206\u5b50\u751f\u6210\u6a21\u578b\u7684\u6f5c\u529b\u3002<\/p>\n

\u751f\u6210\u6a21\u578b\u867d\u6709\u6548\uff0c\u4f46\u5176\u521b\u9020\u529b\u4e0e\u4eba\u7c7b\u76f8\u6bd4\u5982\u4f55\uff0c\u80fd\u5426\u542f\u53d1\u4eba\u7c7b\u4e13\u5bb6\u4ecd\u7136\u5b58\u7591\u3002\u5b9e\u9a8c\u8868\u660e\uff0c\u6df1\u5ea6\u5b66\u4e60\u6a21\u578b\u96be\u4ee5\u63d0\u51fa\u7b26\u5408\u4eba\u7c7b\u836f\u7269\u5316\u5b66\u5bb6\u8ba4\u53ef\u7684\u5206\u5b50\u8bbe\u8ba1\uff0c\u4e14\u81ea\u52a8\u751f\u6210\u7684\u751f\u7269\u6d3b\u6027\u5316\u5408\u7269\u7684\u65b0\u9896\u6027\u9887\u53d7\u4e89\u8bae\u3002<\/p>\n

\u79d1\u5b66\u5bb6\u901a\u8fc7\u5fae\u8c03\u5316\u5b66\u8bed\u8a00\u6a21\u578b\uff0c\u53ef\u4ee5\u751f\u6210\u4e0e\u5df2\u77e5\u5316\u5408\u7269\u9ad8\u5ea6\u76f8\u4f3c\u7684\u6291\u5236\u5242\u7ed3\u6784\u3002\u8fd9\u8bf4\u660e\u751f\u6210\u6a21\u578b\u9700\u6df1\u5165\u7406\u89e3\u300c\u6b63\u786e\u914d\u65b9\u300d\u624d\u80fd\u751f\u6210\u65e2\u5177\u751f\u7269\u6d3b\u6027\u53c8\u65b0\u9896\u7684\u5316\u5408\u7269\u3002<\/p>\n

\u836f\u6548\u56e2\u6a21\u578b\u4e3a\u589e\u8fdb\u8fd9\u4e00\u7406\u89e3\u63d0\u4f9b\u4e86\u66ff\u4ee3\u65b9\u6cd5\uff0c\u8fd9\u7c7b\u6a21\u578b\u901a\u8fc7\u63d0\u53d6\u836f\u7269\u4f5c\u7528\u7684\u5173\u952e\u7279\u5f81\u6784\u5efa\u5206\u5b50\u8868\u5f81\u6846\u67b6\uff0c\u65e2\u53ef\u4fc3\u8fdb\u4e0d\u540c\u5316\u5b66\u9aa8\u67b6\u914d\u4f53\u95f4\u7684\u7ed3\u6784\u8dc3\u8fc1\uff0c\u53c8\u80fd\u5efa\u7acb\u5206\u5b50\u6784\u6548\u5173\u7cfb\u7684\u53ef\u89e3\u91ca\u8fde\u63a5\u3002<\/p>\n

\u8fd1\u671f\uff0c\u6574\u5408\u6cdb\u836f\u6548\u56e2\u7279\u5f81\u7684\u751f\u6210\u7cfb\u7edf\u5df2\u80fd\u8bbe\u8ba1\u51fa\u4fdd\u7559\u5173\u952e\u836f\u6548\u7279\u5f81\u7684\u65b0\u578b\u5206\u5b50\u7ed3\u6784\uff0c\u90e8\u5206\u6a21\u578b\u751a\u81f3\u5b9e\u73b0\u4e86\u5bf9\u73b0\u6709\u836f\u7269\u9aa8\u67b6\u7684\u5b9a\u5411\u6539\u9020\uff0c\u4e0d\u8fc7\u5927\u591a\u6570\u57fa\u4e8e\u836f\u6548\u56e2\u751f\u6210\u7684\u65b0\u5206\u5b50\u5c1a\u672a\u901a\u8fc7\u5b9e\u9a8c\u9a8c\u8bc1\u3002<\/p>\n

TransPharmer<\/strong><\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u5317\u4eac\u5927\u5b66\u7684\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u521b\u65b0\u7684\u836f\u6548\u56e2\u611f\u77e5\u751f\u6210\u6a21\u578b TransPharmer\uff0c\u8be5\u6a21\u578b\u91c7\u7528\u57fa\u4e8e\u914d\u4f53\u7684\u836f\u6548\u56e2\u6838\u6765\u5b9e\u73b0\u7ed3\u6784\u62bd\u8c61\uff0c\u540c\u65f6\u4fdd\u7559\u7ec6\u7c92\u5ea6\u7684\u62d3\u6251\u4fe1\u606f\u3002\u57fa\u4e8e\u914d\u4f53\u7684\u836f\u6548\u56e2\u6838\u4e0e\u4e4b\u524d\u7814\u7a76\u4e2d\u4f7f\u7528\u7684\u57fa\u4e8e\u914d\u4f53\u7684\u865a\u62df\u7b5b\u9009\u6838\u7c7b\u4f3c\u3002<\/p>\n

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

\u56fe\u793a\uff1aTransPharmer \u67b6\u6784\u793a\u610f\u56fe\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8fd9\u91cc\u7684\u836f\u6548\u56e2\u6838\u5fc3\u88ab\u7f16\u7801\u4e3a\u591a\u5c3a\u5ea6\u4e14\u53ef\u89e3\u91ca\u7684\u6307\u7eb9\uff0c\u4f5c\u4e3a TransPharmer \u7684\u63d0\u793a\u3002TransPharmer \u7684\u67b6\u6784\u8ba9\u4eba\u8054\u60f3\u5230\u751f\u6210\u5f0f\u9884\u8bad\u7ec3 Transformer\uff08GPT\uff09\uff0c\u5b83\u5728\u836f\u6548\u56e2\u548c\u7b80\u5316\u5206\u5b50\u8f93\u5165\u7ebf\u8f93\u5165\u7cfb\u7edf\uff08SMILES\uff09\u6240\u4ee3\u8868\u7684\u5206\u5b50\u7ed3\u6784\u4e4b\u95f4\u5efa\u7acb\u4e86\u8054\u7cfb\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u56f4\u7ed5 Onvansertib \u7684\u5316\u5b66\u7a7a\u95f4\u63a2\u7d22\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7814\u7a76\u4eba\u5458\u8ba4\u4e3a\uff0c\u4e3a GPT \u914d\u5907\u836f\u6548\u56e2\u77e5\u8bc6\u53ef\u4f7f\u8be5\u6a21\u578b\u4e13\u6ce8\u4e8e\u5316\u5b66\u7ed3\u6784\u7684\u836f\u7406\u65b9\u9762\u5e76\u751f\u6210\u7c7b\u836f\u5206\u5b50\u3002\u5728\u4ed6\u4eec\u7684\u8bc4\u4f30\u4e2d\uff0cTransPharmer \u5728\u6d89\u53ca\u836f\u6548\u56e2\u7ea6\u675f\u4e0b\u7684\u4ece\u5934\u751f\u6210\u548c\u652f\u67b6\u9610\u8ff0\u7684\u4efb\u52a1\u4e2d\u8868\u73b0\u51fa\u4f18\u4e8e\u5176\u4ed6\u57fa\u7ebf\u6a21\u578b\u7684\u6027\u80fd\u3002<\/p>\n

\u8be5\u56e2\u961f\u8fd8\u5f3a\u8c03\u4e86 TransPharmer \u5728\u63a2\u7d22\u53c2\u8003\u5316\u5408\u7269\u5468\u56f4\u5c40\u90e8\u5316\u5b66\u666f\u89c2\u65b9\u9762\u7684\u72ec\u7279\u6a21\u5f0f\uff0c\u4f7f\u5176\u975e\u5e38\u9002\u5408\u836f\u7269\u53d1\u73b0\u4e2d\u7684\u9aa8\u67b6\u8df3\u8dc3\u4efb\u52a1\u3002<\/p>\n

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

\u56fe\u793a\uff1aDRD2 \u7684\u56de\u987e\u6027\u5b9e\u9a8c\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4ed6\u4eec\u901a\u8fc7\u6d89\u53ca DRD2 \u548c PLK1 \u7684\u4e24\u4e2a\u6848\u4f8b\u7814\u7a76\u8fdb\u4e00\u6b65\u9a8c\u8bc1\u4e86 TransPharmer \u4ea7\u751f\u521b\u65b0\u548c\u751f\u7269\u6d3b\u6027\u914d\u4f53\u7684\u80fd\u529b\u3002\u7814\u7a76\u4eba\u5458\u901a\u8fc7\u5b9e\u9a8c\u6d4b\u8bd5\u4e86\u56db\u79cd\u9488\u5bf9 PLK1 \u7684\u751f\u6210\u5316\u5408\u7269\uff0c\u8fd9\u4e9b\u5316\u5408\u7269\u5177\u6709\u4e00\u7cfb\u5217\u65b0\u9aa8\u67b6\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f7f\u7528 TransPharmer \u548c\u5316\u5408\u7269\u4f18\u5148\u7ea7\u751f\u6210\u9488\u5bf9 PLK1 \u7684\u865a\u62df\u5316\u5408\u7269\u5e93\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5176\u4e2d\uff0c\u56db\u79cd\u5316\u5408\u7269\u4e2d\u6709\u4e09\u79cd\u5728 1 \u03bcM \u4ee5\u4e0b\u8868\u73b0\u51fa\u6291\u5236\u6d3b\u6027\uff0c\u5176\u4e2d\u6700\u6709\u6548\u7684\u5316\u5408\u7269 IIP0943 \u8868\u73b0\u51fa 5.1 nM \u7684\u6d3b\u6027\uff08\u53c2\u8003 PLK1 \u6291\u5236\u5242\u4e3a 4.8 nM\uff09\u3002\u6b64\u5916\uff0c\u4e0e\u5176\u4ed6 Plks \u76f8\u6bd4\uff0cIIP0943 \u5bf9 PLK1 \u8868\u73b0\u51fa\u8f83\u9ad8\u7684\u9009\u62e9\u6027\uff0c\u5e76\u4e14\u5728\u9488\u5bf9 HCT116 \u7ec6\u80de\u7cfb\u7684\u7ec6\u80de\u589e\u6b96\u4e2d\u8868\u73b0\u51fa\u4e9a\u5fae\u6469\u5c14\u6d3b\u6027\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u6240\u8bbe\u8ba1\u5316\u5408\u7269\u7684\u5408\u6210\u8def\u7ebf\u53ca\u9176\u6291\u5236\u6d3b\u6027\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u56e0\u6b64\uff0cTransPharmer \u4ee3\u8868\u4e86\u4e00\u79cd\u57fa\u4e8e\u836f\u6548\u56e2\u7684\u751f\u6210\u6a21\u578b\uff0c\u8be5\u6a21\u578b\u53ef\u6210\u529f\u6267\u884c\u9aa8\u67b6\u8df3\u8dc3\uff0c\u4ece\u800c\u4ea7\u751f\u5177\u6709\u5f3a\u6548\u751f\u7269\u6d3b\u6027\u7684\u72ec\u7279\u5316\u5408\u7269\u3002IIP0943 \u7684 4-(\u82ef\u5e76[b]\u567b\u5429-7-\u57fa\u6c27)\u5627\u5576\u9aa8\u67b6\u53ef\u4ee5\u4e3a\u8bbe\u8ba1\u6539\u8fdb\u65b0\u578b PLK1 \u6291\u5236\u5242\u63d0\u4f9b\u5e2e\u52a9\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u751f\u6210\u7684\u5316\u5408\u7269 IIP0943 \u7684\u7ec6\u80de\u6291\u5236\u6d3b\u6027\u548c\u5bf9\u63a5\u59ff\u52bf\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7ed3\u8bed<\/strong><\/p>\n

TransPharmer \u4e2d\u4f7f\u7528\u7684\u836f\u6548\u56e2\u6307\u7eb9\u662f\u5b9d\u8d35\u7684\u63d0\u793a\uff0c\u4f7f\u6a21\u578b\u80fd\u591f\u5728\u8bbe\u8ba1\u4e0d\u540c\u9776\u6807\u7684\u914d\u4f53\u4e4b\u95f4\u65e0\u7f1d\u8f6c\u6362\uff0c\u800c\u65e0\u9700\u8fdb\u884c\u989d\u5916\u7684\u5fae\u8c03\u3002DRD2 \u548c PLK1 \u7684\u6848\u4f8b\u7814\u7a76\u8bc1\u660e\u4e86\u8fd9\u4e00\u80fd\u529b\uff0c\u8868\u660e TransPharmer \u53ef\u8f7b\u677e\u5e94\u7528\u4e8e\u5404\u79cd\u573a\u666f\u3002<\/p>\n

\u4e0e\u5176\u4ed6\u57fa\u4e8e GPT \u7c7b\u67b6\u6784\u7684\u5206\u5b50\u751f\u6210\u6a21\u578b\u76f8\u6bd4\uff0cTransPharmer \u901a\u8fc7\u836f\u6548\u56e2\u6307\u7eb9\u63d0\u793a\uff0c\u5c06\u5148\u524d\u7684\u77e5\u8bc6\u878d\u5165\u5230\u836f\u7269\u76f8\u5173\u5316\u5408\u7269\u7684\u751f\u6210\u4e2d\uff0c\u4ece\u800c\u66f4\u8d34\u8fd1\u836f\u7269\u5316\u5b66\u5bb6\u7684\u76ee\u6807\u3002<\/p>\n

\u8fd9\u79cd\u65b9\u6cd5\u8fd8\u4e3a\u5f00\u53d1\u5e7f\u6cdb\u7684\u836f\u7269\u751f\u6210\u6a21\u578b\u94fa\u5e73\u4e86\u9053\u8def\uff0c\u8fd9\u4e9b\u6a21\u578b\u5c06\u591a\u6a21\u6001\u77e5\u8bc6\u4e0e\u4ece\u5206\u5b50\u7ed3\u6784\u4e2d\u5f97\u51fa\u7684\u57fa\u672c\u5316\u5b66\u539f\u7406\u76f8\u7ed3\u5408\u3002<\/p>\n

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