{"id":37994,"date":"2025-02-08T00:01:13","date_gmt":"2025-02-07T16:01:13","guid":{"rendered":"https:\/\/17aitech.com\/?p=37994"},"modified":"2025-02-08T00:01:13","modified_gmt":"2025-02-07T16:01:13","slug":"%e3%80%8c%e5%ae%9a%e5%88%b6%e5%8c%96%e3%80%8d%e7%bb%93%e5%90%88%e8%9b%8b%e7%99%bd%e8%b4%a8%ef%bc%8c%e5%87%a0%e4%bd%95%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0%e6%96%b9%e6%b3%95%e5%8a%a0%e9%80%9f%e5%bc%80","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=37994","title":{"rendered":"\u300c\u5b9a\u5236\u5316\u300d\u7ed3\u5408\u86cb\u767d\u8d28\uff0c\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u52a0\u901f\u5f00\u53d1\u7cbe\u51c6\u836f\u7269\uff0c\u767bNature"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u300c\u5b9a\u5236\u5316\u300d\u7ed3\u5408\u86cb\u767d\u8d28\uff0c\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u52a0\u901f\u5f00\u53d1\u7cbe\u51c6\u836f\u7269\uff0c\u767bNature<\/a><\/p>\n

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

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

\u86cb\u767d\u8d28\u662f\u751f\u547d\u7684\u57fa\u7840\uff0c\u5177\u6709\u591a\u6837\u7684\u751f\u7269\u529f\u80fd\uff0c\u5982\u8f93\u9001\u6c27\u6c14\u3001\u4f20\u9012\u5316\u5b66\u4fe1\u53f7\u548c\u9632\u5fa1\u75c5\u539f\u4f53\u3002<\/p>\n

\u5176\u5206\u5b50\u8868\u9762\u7684\u7279\u5f02\u6027\u51b3\u5b9a\u4e86\u5176\u529f\u80fd\uff0c\u8fd9\u4e00\u7279\u6027\u88ab\u7528\u4e8e\u836f\u7269\u5f00\u53d1\uff0c\u901a\u8fc7\u8bbe\u8ba1\u5206\u5b50\u4e0e\u7279\u5b9a\u86cb\u767d\u8d28\u7ed3\u5408\u6765\u6539\u53d8\u5176\u7ed3\u5408\u65b9\u5f0f\uff0c\u751a\u81f3\u5f00\u53d1\u300c\u5206\u5b50\u80f6\u300d\u6765\u6cbb\u7597\u75be\u75c5\u3002<\/p>\n

\u5965\u5730\u5229\u79d1\u5b66\u9662\uff08\u00d6AW\uff09\u7684 Michael Bronstein\u3001\u745e\u58eb\u6d1b\u6851\u8054\u90a6\u7406\u5de5\u5b66\uff08EPFL\uff09\u7684 Bruno Correia \u7b49\uff0c\u7387\u5148\u4f7f\u7528\u4e86\u4e00\u79cd\u540d\u4e3a\u300cMaSIF\uff08molecular surface interaction fingerprinting\uff09\u300d\u7684\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u67b6\u6784\uff0c\u7528\u4e8e\u8bbe\u8ba1\u5177\u6709\u6240\u9700\u5206\u5b50\u8868\u9762\u7279\u6027\u7684\u65b0\u86cb\u767d\u8d28\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u8bba\u6587\u4e2d\uff0c\u8be5\u56e2\u961f\u5c06 MaSIF \u5e94\u7528\u4e8e\u7ed3\u5408\u836f\u7269\u5206\u5b50\u7684\u86cb\u767d\u8d28\uff0c\u5e76\u5c55\u793a\u4e86\u5982\u4f55\u7528\u5b83\u8bbe\u8ba1\u300c\u5b9a\u5236\u5316\u300d\u7684\u86cb\u767d\u8d28\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cTargeting protein\u2013ligand neosurfaces with a generalizable deep learning tool<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 1 \u6708 15 \u65e5\u53d1\u5e03\u5728\u300aNature<\/em>\u300b\u3002<\/p>\n

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

\u5927\u591a\u6570\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60\u7684\u86cb\u767d\u8d28\u8bbe\u8ba1\u6d41\u7a0b\u4e3b\u8981\u4ee5\u5929\u7136\u6c28\u57fa\u9178\u5e93\u4e3a\u6761\u4ef6\uff0c\u56e0\u6b64\u7f3a\u4e4f\u5bf9\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u8bbe\u8ba1\u7684\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n

\u8fd9\u4e00\u5dee\u8ddd\u4e3b\u8981\u662f\u7531\u4e8e\u57fa\u4e8e\u86cb\u767d\u8d28\u6570\u636e\u5e93\uff08PDB\uff09\u7684\u8bad\u7ec3\u96c6\u4e2d\u7f3a\u4e4f\u86cb\u767d\u8d28-\u914d\u4f53\u7ed3\u6784\u6570\u636e\uff0c\u5c24\u5176\u662f\u4e09\u5143\u590d\u5408\u7269\uff0c\u800c\u6b64\u7c7b\u7ed3\u6784\u5728 PDB \u4e2d\u975e\u5e38\u7f55\u89c1\u3002<\/p>\n

\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u4ee5\u5206\u5b50\u8868\u9762\u7684\u7269\u7406\u548c\u5316\u5b66\u7279\u5f81\u4e3a\u539f\u5219\uff0c\u53ef\u4ee5\u514b\u670d\u8fd9\u4e9b\u9650\u5236\uff0c\u5e76\u4e3a\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u590d\u5408\u7269\u63d0\u4f9b\u8054\u5408\u8868\u5f81\u3002<\/p>\n

\u7531\u6b64\u4ea7\u751f\u7684\u65b0\u8868\u9762\u80fd\u591f\u6355\u83b7\u53ef\u63a8\u5e7f\u7684\u5206\u5b50\u7279\u5f81\uff0c\u4ece\u800c\u53ef\u4ee5\u9488\u5bf9\u8fd9\u4e9b\u6df7\u5408\u754c\u9762\uff0c\u8bbe\u8ba1\u86cb\u767d\u8d28\u7ed3\u5408\u5242\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u6355\u83b7 Neosurface \u5c5e\u6027\u6765\u8bc6\u522b\u754c\u9762\u4f4d\u7f6e\u548c\u7ed3\u5408\u4f34\u4fa3\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u7684\u6846\u67b6\uff0c\u79f0\u4e3a MaSIF\uff0c\u7528\u4e8e\u7814\u7a76\u86cb\u767d\u8d28\u8868\u9762\u7279\u5f81\u548c\u8bbe\u8ba1\u65b0\u7684 PPI\u3002<\/p>\n

\u5728\u51e0\u4f55\u6df1\u5ea6\u5b66\u4e60\u6846\u67b6 MaSIF \u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u4e4b\u524d\u5f00\u53d1\u4e86\u4e24\u4e2a\u5e94\u7528\u7a0b\u5e8f\uff1a<\/p>\n

(1) MaSIF-site\uff0c\u7528\u4e8e\u51c6\u786e\u9884\u6d4b\u86cb\u767d\u8d28\u8868\u9762\u4e2d\u4e0e\u53e6\u4e00\u79cd\u86cb\u767d\u8d28\u5f62\u6210\u754c\u9762\u7684\u53ef\u80fd\u6027\u8f83\u9ad8\u7684\u533a\u57df\uff1b<\/p>\n

(2) MaSIF-search\uff0c\u7528\u4e8e\u6839\u636e\u4e92\u8865\u8868\u9762\u6591\u5757\u5feb\u901f\u67e5\u627e\u548c\u5bf9\u63a5\u86cb\u767d\u8d28\u4f34\u4fa3\u3002<\/p>\n

\u5728 MaSIF \u641c\u7d22\u4e2d\uff0c\u5148\u63d0\u53d6\u8868\u9762\u6591\u5757\u63cf\u8ff0\u7b26\uff08\u6307\u7eb9\uff0cfingerprints\uff09\uff0c\u4ee5\u4fbf\u5177\u6709\u4e92\u8865\u51e0\u4f55\u548c\u5316\u5b66\u6027\u8d28\u7684\u6591\u5757\u5177\u6709\u76f8\u4f3c\u7684\u6307\u7eb9\uff0c\u800c\u975e\u76f8\u4e92\u4f5c\u7528\u7684\u6591\u5757\u5177\u6709\u8f83\u4f4e\u7684\u6307\u7eb9\u76f8\u4f3c\u5ea6\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f7f\u7528 MaSIF-neosurf \u8bbe\u8ba1\u914d\u4f53\u8bf1\u5bfc\u7684\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8868\u9762\u6307\u7eb9\u80fd\u591f\u5229\u7528\u5b83\u4eec\u4e4b\u95f4\u7684\u6b27\u51e0\u91cc\u5fb7\u8ddd\u79bb\u4ee5\u65e0\u9700\u5bf9\u9f50\u7684\u65b9\u5f0f\u5b9e\u73b0\u521d\u59cb\u8d85\u5feb\u901f\u641c\u7d22\u3002\u6307\u7eb9\u8ddd\u79bb\u4f4e\u4e8e\u9608\u503c\u7684\u6591\u5757\u968f\u540e\u5728\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u8fdb\u4e00\u6b65\u5bf9\u9f50\uff0c\u5e76\u4f7f\u7528\u754c\u9762\u540e\u5bf9\u9f50 (IPA) \u5206\u6570\u8fdb\u884c\u8bc4\u5206\uff0c\u4ee5\u4f18\u5316\u9009\u62e9\u3002<\/p>\n

\u300c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u9762\u4e34\u7684\u4e00\u4e2a\u5173\u952e\u6311\u6218\u662f\u5b83\u4eec\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u6216\u8005\u8bf4\u8be5\u65b9\u6cd5\u5bf9\u4ece\u672a\u89c1\u8fc7\u7684\u6570\u636e\u7684\u5904\u7406\u6548\u679c\u5982\u4f55\u3002\u300dBronstein \u89e3\u91ca\u9053\uff0c\u300c\u6211\u4eec\u7684\u7814\u7a76\u7ed3\u679c\u4ee4\u4eba\u60ca\u8bb6\u4e14\u4ee4\u4eba\u6ee1\u610f\uff0c\u5373\u7ecf\u8fc7\u86cb\u767d\u8d28\u95f4\u81ea\u7136\u76f8\u4e92\u4f5c\u7528\u8bad\u7ec3\u7684\u795e\u7ecf\u7f51\u7edc\u53ef\u4ee5\u5f88\u597d\u5730\u63a8\u5e7f\u5230\u4ece\u672a\u89c1\u8fc7\u7684\u86cb\u767d\u8d28-\u914d\u4f53\u65b0\u8868\u9762\u3002\u770b\u6765\uff0c\u6211\u4eec\u7684\u65b9\u6cd5\u63d0\u53d6\u7684\u5206\u5b50\u8868\u9762\u51e0\u4f55\u63cf\u8ff0\u7b26\u662f\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u7684\u4e00\u79cd\u300e\u901a\u7528\u8bed\u8a00\u300f\u3002\u300d<\/p>\n

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

\u56fe\u793a\uff1a\u5c0f\u5206\u5b50\u4f9d\u8d56\u6027\u7ed3\u5408\u5242\u7684\u4ece\u5934\u8bbe\u8ba1\u548c\u7b5b\u9009\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5728\u6700\u521d\u7684\u6784\u60f3\u4e2d\uff0cMaSIF \u4ec5\u5c06\u5178\u578b\u6c28\u57fa\u9178\u89c6\u4e3a\u86cb\u767d\u8d28\u5206\u5b50\u8868\u9762\u7684\u4e00\u90e8\u5206\uff0c\u4e0e\u5c0f\u5206\u5b50\u3001\u805a\u7cd6\u6216\u5176\u4ed6\u914d\u4f53\u4e0d\u517c\u5bb9\u3002<\/p>\n

\u56e0\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u63a8\u51fa\u4e86 MaSIF-neosurf\uff0c\u5b83\u5c06\u5c0f\u5206\u5b50\u4f5c\u4e3a\u76ee\u6807\u86cb\u767d\u8d28\u5206\u5b50\u8868\u9762\u8868\u793a\u7684\u4e00\u90e8\u5206\uff0c\u4ee5\u6839\u636e\u65b0\u8868\u9762\u6307\u7eb9\u9884\u6d4b\u754c\u9762\u548c\u4f34\u4fa3\u3002<\/p>\n

MaSIF \u6700\u521d\u88ab\u8bad\u7ec3\u7528\u4e8e\u5904\u7406\u751f\u7269\u5206\u5b50\u7684\u4e00\u822c\u5316\u5b66\u548c\u51e0\u4f55\u8868\u9762\u7279\u6027\uff0c\u540c\u65f6\u62bd\u8c61\u5e95\u5c42\u7ed3\u6784\u3002\u56e0\u6b64\uff0c\u5b83\u4e0d\u4ec5\u9650\u4e8e\u86cb\u767d\u8d28\u8868\u9762\uff0c\u539f\u5219\u4e0a\u4e5f\u5e94\u8be5\u6355\u6349\u975e\u86cb\u767d\u8d28\u8868\u9762\u4ea7\u751f\u7684\u8868\u9762\u6a21\u5f0f\u3002<\/p>\n

\u5728\u751f\u6210\u86cb\u767d\u8d28-\u914d\u4f53\u590d\u5408\u7269\u7684\u5206\u5b50\u8868\u9762\u540e\uff0cMaSIF-neosurf \u8ba1\u7b97\u4e24\u4e2a\u51e0\u4f55\u7279\u5f81\uff1a\u5f62\u72b6\u6307\u6570\u548c\u8ddd\u79bb\u76f8\u5173\u66f2\u7387\u3002<\/p>\n

\u6b64\u5916\uff0c\u8fd8\u4f7f\u7528\u4e86\u4e09\u4e2a\u5316\u5b66\u7279\u5f81\uff1a\u6cca\u677e-\u73bb\u5c14\u5179\u66fc\u9759\u7535\uff08\u53ef\u4ee5\u76f4\u63a5\u4ece\u5c0f\u5206\u5b50\u8ba1\u7b97\u5f97\u51fa\uff09\uff1b\u6c22\u952e\u4f9b\u4f53\/\u53d7\u4f53\u503e\u5411\u548c\u758f\u6c34\u6027\u3002\u4e3a\u6b64\u7814\u7a76\u4eba\u5458\u8fd8\u5f00\u53d1\u4e86\u65b0\u7684\u7279\u5f81\u5316\u5668\uff0c\u4e13\u95e8\u7528\u4e8e\u6355\u6349\u5c0f\u5206\u5b50\u7684\u5316\u5b66\u6027\u8d28\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u8bbe\u8ba1\u7684\u7c98\u5408\u5242\u7684\u7ed3\u5408\u6a21\u5f0f\u3001\u4eb2\u548c\u529b\u548c\u7ed3\u6784\u786e\u5b9a\u3002(\u6765\u6e90\uff1a\u8bba\u6587)<\/p>\n

\u4e3a\u4e86\u9a8c\u8bc1\u63d0\u51fa\u7684\u7b56\u7565\uff0c\u7814\u7a76\u4eba\u5458\u8bbe\u8ba1\u4e86\u4f4d\u70b9\u7279\u5f02\u6027\u7ed3\u5408\u5242\uff0c\u4ee5\u7531\u5c0f\u5206\u5b50\u914d\u4f53\u548c\u86cb\u767d\u8d28\u8868\u9762\u90e8\u5206\u7ec4\u6210\u7684\u65b0\u8868\u9762\u4e3a\u76ee\u6807\uff0c\u4ece\u800c\u4ea7\u751f\u4ece\u5934\u914d\u4f53\u4f9d\u8d56\u7684\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3002\u5c3d\u7ba1\u6700\u5148\u8fdb\u7684\u5de5\u5177\u5728\u914d\u4f53-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u7684\u9884\u6d4b\u548c\u8bbe\u8ba1\u65b9\u9762\u8868\u73b0\u51fa\u826f\u597d\u7684\u6027\u80fd\uff0c\u4f46\u5b83\u4eec\u5e76\u4e0d\u9002\u5408\u4ece\u5934\u4e09\u5143\u590d\u5408\u7269\u7684\u8bbe\u8ba1\uff0c\u7531\u4e8e\u6570\u636e\u7a00\u7f3a\uff0c\u8fd9\u5c24\u5176\u5177\u6709\u6311\u6218\u6027\u3002<\/p>\n

\u5728\u8fd9\u91cc\uff0c\u7814\u7a76\u4eba\u5458\u6210\u529f\u8bbe\u8ba1\u5e76\u8868\u5f81\u4e86\u65b0\u7684\u836f\u7269\u8bf1\u5bfc\u86cb\u767d\u7ed3\u5408\u5242\uff0c\u8be5\u7ed3\u5408\u5242\u53ef\u8bc6\u522b B \u7ec6\u80de\u6dcb\u5df4\u7624 2 (Bcl2) \u86cb\u767d\u4e0e\u4e34\u5e8a\u6279\u51c6\u7684\u6291\u5236\u5242 venetoclax \u7684\u590d\u5408\u7269\u3001\u5b55\u916e\u7ed3\u5408\u6297\u4f53 DB3 \u4e0e\u5176\u914d\u4f53\u7684\u590d\u5408\u7269\uff0c\u4ee5\u53ca\u6700\u540e\u8bc6\u522b\u6765\u81ea\u94dc\u7eff\u5047\u5355\u80de\u83cc\u7684\u80bd\u8131\u7532\u9170\u9176\u00a01 (PDF1) \u86cb\u767d\u4e0e\u6297\u751f\u7d20\u653e\u7ebf\u83cc\u7d20 30 \u7684\u590d\u5408\u7269\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u8ba1\u7b97\u8bbe\u8ba1\u7684 CID \u5728\u57fa\u4e8e\u7ec6\u80de\u7684\u7cfb\u7edf\u4e2d\u53d1\u6325\u4f5c\u7528\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u300cMaSIF \u7684\u53c2\u6570\u6570\u91cf\u76f8\u5bf9\u8f83\u5c11\uff0c\u5927\u7ea6\u53ea\u6709 70,000 \u4e2a\uff0c\u800c\u5927\u578b\u6df1\u5ea6\u5b66\u4e60\u7cfb\u7edf\uff08\u5982 ChatGPT\uff09\u7684\u53c2\u6570\u6570\u91cf\u5219\u591a\u8fbe\u6570\u5341\u4ebf\u4e2a\u3002\u300d\u8bba\u6587\u5171\u540c\u4e00\u4f5c Arne Schneuing \u89e3\u91ca\u9053\uff0c\u300c\u8fd9\u662f\u53ef\u80fd\u7684\uff0c\u56e0\u4e3a\u6211\u4eec\u53ea\u4f7f\u7528\u5173\u952e\u7684\u8868\u9762\u7279\u5f81\uff0c\u4ece\u800c\u5b9e\u73b0\u4e86\u9ad8\u5ea6\u7684\u62bd\u8c61\u3002\u6362\u53e5\u8bdd\u8bf4\uff0c\u6211\u4eec\u4e0d\u4f1a\u7ed9\u7cfb\u7edf\u5b8c\u6574\u7684\u753b\u9762\uff1b\u6211\u4eec\u53ea\u63d0\u4f9b\u6211\u4eec\u8ba4\u4e3a\u5bf9\u89e3\u51b3\u95ee\u9898\u5f88\u91cd\u8981\u7684\u90e8\u5206\u3002\u300d<\/p>\n

\u8bba\u6587\u7684\u5171\u540c\u4e00\u4f5c Anthony Marchand \u8868\u793a\uff0c\u4ed6\u5bf9\u65b0\u65b9\u6cd5\u7684\u524d\u666f\u611f\u5230\u5174\u594b\u3002\u300c\u6211\u4eec\u7684\u60f3\u6cd5\u662f\u8bbe\u8ba1\u4e00\u79cd\u76f8\u4e92\u4f5c\u7528\uff0c\u8ba9\u4e00\u4e2a\u5c0f\u5206\u5b50\u4f7f\u4e24\u79cd\u86cb\u767d\u8d28\u7ed3\u5408\u5728\u4e00\u8d77\u3002\u4e00\u4e9b\u65b9\u6cd5\u4e13\u6ce8\u4e8e\u7b5b\u9009\u8fd9\u6837\u7684\u5c0f\u5206\u5b50\uff0c\u4f46\u6211\u4eec\u5e0c\u671b\u8bbe\u8ba1\u4e00\u79cd\u80fd\u4e0e\u786e\u5b9a\u7684\u86cb\u767d\u8d28-\u836f\u7269\u590d\u5408\u7269\u7ed3\u5408\u7684\u65b0\u578b\u86cb\u767d\u8d28\u3002\u300d<\/p>\n

Marchand \u8ba4\u4e3a\uff1a\u300c\u6b64\u7c7b\u8bbe\u8ba1\u7684\u5316\u5b66\u8bf1\u5bfc\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\uff0c\u5c06\u6709\u53ef\u80fd\u6269\u5927\u4f20\u611f\u8303\u56f4\u548c\u5de5\u7a0b\u7ec6\u80de\u4e2d\u65b0\u5408\u6210\u9014\u5f84\u7684\u7ec4\u88c5\uff0c\u4ece\u800c\u5b9e\u73b0\u521b\u65b0\u7684\u836f\u7269\u63a7\u5236\u7ec6\u80de\u7597\u6cd5\u3002\u300d<\/p>\n

\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41586-024-08435-4<\/em><\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/phys.org\/news\/2025-01-geometric-machine-method-precision-drug.html<\/em><\/section>\n

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