{"id":39803,"date":"2025-04-01T03:02:41","date_gmt":"2025-03-31T19:02:41","guid":{"rendered":"https:\/\/17aitech.com\/?p=39803"},"modified":"2025-04-01T03:02:41","modified_gmt":"2025-03-31T19:02:41","slug":"%e6%af%94rosetta%e5%bf%ab250%e5%80%8d%ef%bc%8c%e4%ba%b2%e5%92%8c%e5%8a%9b%e6%8f%90%e5%8d%87%e7%99%be%e5%80%8d%ef%bc%8cdavid-baker%e5%bc%80%e5%8f%91%e5%8e%9f%e5%ad%90%e4%b8%8a%e4%b8%8b%e6%96%87","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=39803","title":{"rendered":"\u6bd4Rosetta\u5feb250\u500d\uff0c\u4eb2\u548c\u529b\u63d0\u5347\u767e\u500d\uff0cDavid Baker\u5f00\u53d1\u539f\u5b50\u4e0a\u4e0b\u6587\u6761\u4ef6\u86cb\u767d\u5e8f\u5217\u8bbe\u8ba1\u65b0\u5de5\u5177"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u6bd4Rosetta\u5feb250\u500d\uff0c\u4eb2\u548c\u529b\u63d0\u5347\u767e\u500d\uff0cDavid Baker\u5f00\u53d1\u539f\u5b50\u4e0a\u4e0b\u6587\u6761\u4ef6\u86cb\u767d\u5e8f\u5217\u8bbe\u8ba1\u65b0\u5de5\u5177<\/a><\/p>\n

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

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

\u5c0f\u5206\u5b50\u3001\u6838\u82f7\u9178\u548c\u91d1\u5c5e\u79bb\u5b50\u6761\u4ef6\u4e0b\u7684\u86cb\u767d\u8d28\u5e8f\u5217\u8bbe\u8ba1\uff0c\u5bf9\u4e8e\u9176\u548c\u5c0f\u5206\u5b50\u7ed3\u5408\u5242\u4ee5\u53ca\u4f20\u611f\u5668\u8bbe\u8ba1\u81f3\u5173\u91cd\u8981\u3002\u4f46\u662f\uff0c\u5f53\u524d\u6700\u5148\u8fdb\u7684\u6df1\u5ea6\u5b66\u4e60<\/mark>\u5e8f\u5217\u8bbe\u8ba1\u65b9\u6cd5\u65e0\u6cd5\u5bf9\u975e\u86cb\u767d\u8d28\u539f\u5b50\u548c\u5206\u5b50\u8fdb\u884c\u5efa\u6a21\u3002<\/p>\n

\u534e\u76db\u987f\u5927\u5b66\u7684 Cameron Glasscock\u3001David Baker \u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u86cb\u767d\u8d28\u5e8f\u5217\u8bbe\u8ba1\u65b9\u6cd5\uff0c\u79f0\u4e3a LigandMPNN\uff0c\u8be5\u65b9\u6cd5\u53ef\u4ee5\u6a21\u62df\u751f\u7269\u5206\u5b50\u7cfb\u7edf\u7684\u6240\u6709\u975e\u86cb\u767d\u8d28\u6210\u5206\u3002<\/p>\n

\u5bf9\u4e8e\u4e0e\u5c0f\u5206\u5b50\uff0863.3% \u5bf9\u6bd4 50.4% \u548c 50.5%\uff09\u3001\u6838\u82f7\u9178\uff0850.5% \u5bf9\u6bd4 35.2% \u548c 34.0%\uff09\u548c\u91d1\u5c5e\uff0877.5% \u5bf9\u6bd4 36.0% \u548c 40.6%\uff09\u76f8\u4e92\u4f5c\u7528\u7684\u6b8b\u57fa\uff0cLigandMPNN \u5728\u5929\u7136\u4e3b\u94fe\u5e8f\u5217\u6062\u590d\u65b9\u9762\u660e\u663e\u4f18\u4e8e\u00a0Rosetta\u00a0\u548c ProteinMPNN\u3002<\/p>\n

LigandMPNN \u4e0d\u4ec5\u80fd\u751f\u6210\u5e8f\u5217\uff0c\u8fd8\u80fd\u751f\u6210\u4fa7\u94fe\u6784\u8c61\uff0c\u4ee5\u4fbf\u8be6\u7ec6\u8bc4\u4f30\u7ed3\u5408\u76f8\u4e92\u4f5c\u7528\u3002LigandMPNN \u5df2\u7528\u4e8e\u8bbe\u8ba1 100 \u591a\u79cd\u7ecf\u8fc7\u5b9e\u9a8c\u9a8c\u8bc1\u7684\u5c0f\u5206\u5b50\u548c DNA \u7ed3\u5408\u86cb\u767d\uff0c\u8fd9\u4e9b\u86cb\u767d\u5177\u6709\u9ad8\u4eb2\u548c\u529b\u548c\u9ad8\u7ed3\u6784\u51c6\u786e\u6027\uff1b\u5bf9 Rosetta \u5c0f\u5206\u5b50\u7ed3\u5408\u5242\u8bbe\u8ba1\u7684\u91cd\u65b0\u8bbe\u8ba1\u4f7f\u7ed3\u5408\u4eb2\u548c\u529b\u63d0\u9ad8\u4e86 100 \u500d\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cAtomic context-conditioned protein sequence design using LigandMPNN<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 3 \u6708 28 \u65e5\u53d1\u5e03\u5728\u300aNature Methods<\/em>\u300b\u3002<\/p>\n

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

\u4ece\u5934\u86cb\u767d\u8d28\u8bbe\u8ba1\u80fd\u591f\u521b\u9020\u5177\u6709\u65b0\u529f\u80fd\u7684\u65b0\u578b\u86cb\u767d\u8d28\uff0c\u4f8b\u5982\u50ac\u5316\u3001DNA\u3001\u5c0f\u5206\u5b50\u548c\u91d1\u5c5e\u7ed3\u5408\u4ee5\u53ca\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\u4ece\u5934\u8bbe\u8ba1\u901a\u5e38\u5206\u4e09\u4e2a\u6b65\u9aa4\u8fdb\u884c\uff1a\u9996\u5148\uff0c\u751f\u6210\u9884\u6d4b\u63a5\u8fd1\u6700\u4f73\u7684\u6267\u884c\u65b0\u671f\u671b\u529f\u80fd\u7684\u86cb\u767d\u8d28\u4e3b\u94fe\uff1b\u5176\u6b21\uff0c\u8bbe\u8ba1\u6bcf\u4e2a\u4e3b\u94fe\u7684\u6c28\u57fa\u9178\u5e8f\u5217\uff0c\u4ee5\u9a71\u52a8\u6298\u53e0\u5230\u76ee\u6807\u7ed3\u6784\u5e76\u4ea7\u751f\u529f\u80fd\u6240\u9700\u7684\u7279\u5b9a\u76f8\u4e92\u4f5c\u7528\uff08\u4f8b\u5982\uff0c\u9176\u6d3b\u6027\u4f4d\u70b9\uff09\uff1b\u7b2c\u4e09\uff0c\u4f7f\u7528\u7ed3\u6784\u9884\u6d4b\u65b9\u6cd5\u8fdb\u884c\u5e8f\u5217\u7ed3\u6784\u517c\u5bb9\u6027\u8fc7\u6ee4\u3002<\/p>\n

\u5728\u8fd9\u91cc\uff0c\u91cd\u70b9\u4ecb\u7ecd\u7b2c\u4e8c\u6b65\uff0c\u5373\u86cb\u767d\u8d28\u5e8f\u5217\u8bbe\u8ba1\u3002\u4e3a\u4e86\u89e3\u51b3\u8fd9\u4e2a\u95ee\u9898\uff0c\u5df2\u7ecf\u5f00\u53d1\u4e86\u57fa\u4e8e\u7269\u7406\u7684\u65b9\u6cd5\uff08\u4f8b\u5982 Rosetta\uff09\u548c\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u6a21\u578b\uff08\u4f8b\u5982 ProteinMPNN\u3001IF-ESM \u7b49\uff09\u3002<\/p>\n

\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u65b9\u6cd5\u5728\u8bbe\u8ba1\u86cb\u767d\u8d28\u9aa8\u67b6\u5e8f\u5217\u65b9\u9762\u4f18\u4e8e\u57fa\u4e8e\u7269\u7406\u7684\u65b9\u6cd5\uff0c\u4f46\u76ee\u524d\u53ef\u7528\u7684\u6a21\u578b\u65e0\u6cd5\u7ed3\u5408\u975e\u86cb\u767d\u8d28\u539f\u5b50\u548c\u5206\u5b50\u3002<\/p>\n

\u4f8b\u5982\uff0cProteinMPNN \u660e\u786e\u4ec5\u8003\u8651\u86cb\u767d\u8d28\u4e3b\u94fe\u5750\u6807\uff0c\u800c\u5ffd\u7565\u4efb\u4f55\u5176\u4ed6\u539f\u5b50\u80cc\u666f\uff0c\u8fd9\u5bf9\u4e8e\u8bbe\u8ba1\u9176\u3001\u6838\u9178\u7ed3\u5408\u86cb\u767d\u3001\u4f20\u611f\u5668\u548c\u6240\u6709\u5176\u4ed6\u6d89\u53ca\u4e0e\u975e\u86cb\u767d\u8d28\u539f\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u86cb\u767d\u8d28\u529f\u80fd\u81f3\u5173\u91cd\u8981\u3002<\/p>\n

\u4e3a\u4e86\u5b9e\u73b0\u66f4\u5e7f\u6cdb\u7684\u86cb\u767d\u8d28\u529f\u80fd\u7684\u8bbe\u8ba1\uff0cDavid Baker \u56e2\u961f\u7740\u624b\u5f00\u53d1\u4e00\u79cd\u7528\u4e8e\u86cb\u767d\u8d28\u5e8f\u5217\u8bbe\u8ba1\u7684\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u53ef\u4ee5\u660e\u786e\u6a21\u62df\u5b8c\u6574\u7684\u975e\u86cb\u767d\u8d28\u539f\u5b50\u80cc\u666f\u3002\u4ed6\u4eec\u8bd5\u56fe\u901a\u8fc7\u63a8\u5e7f ProteinMPNN \u67b6\u6784\u6765\u7eb3\u5165\u975e\u86cb\u767d\u8d28\u539f\u5b50\u6765\u5b9e\u73b0\u8fd9\u4e00\u70b9\u3002<\/p>\n

\u4e0e ProteinMPNN \u4e00\u6837\uff0c\u7814\u7a76\u4eba\u5458\u5c06\u86cb\u767d\u8d28\u6b8b\u57fa\u89c6\u4e3a\u8282\u70b9\uff0c\u5e76\u6839\u636e C\u03b1\u2013C\u03b1 \u8ddd\u79bb\u5f15\u5165\u6700\u8fd1\u90bb\u8fb9\uff0c\u4ee5\u5b9a\u4e49\u7a00\u758f\u86cb\u767d\u8d28\u56fe\uff1b\u86cb\u767d\u8d28\u4e3b\u94fe\u51e0\u4f55\u5f62\u72b6\u901a\u8fc7 N\u3001C\u03b1\u3001C\u3001O \u548c C\u03b2 \u539f\u5b50\u4e4b\u95f4\u7684\u6210\u5bf9\u8ddd\u79bb\u7f16\u7801\u5230\u56fe\u8fb9\u4e2d\u3002<\/p>\n

\u7136\u540e\u4f7f\u7528\u5177\u6709 128 \u4e2a\u9690\u85cf\u7ef4\u5ea6\u7684\u4e09\u4e2a\u7f16\u7801\u5668\u5c42\u5904\u7406\u8fd9\u4e9b\u8f93\u5165\u7279\u5f81\uff0c\u4ee5\u83b7\u5f97\u4e2d\u95f4\u8282\u70b9\u548c\u8fb9\u7f18\u8868\u793a\u3002\u4ed6\u4eec\u5c1d\u8bd5\u5f15\u5165\u4e24\u4e2a\u989d\u5916\u7684\u86cb\u767d\u8d28-\u914d\u4f53\u7f16\u7801\u5668\u5c42\u6765\u7f16\u7801\u86cb\u767d\u8d28-\u914d\u4f53\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

Baker \u56e2\u961f\u63a8\u65ad\uff0c\u5f53\u4e3b\u94fe\u548c\u914d\u4f53\u539f\u5b50\u5728\u7a7a\u95f4\u4e2d\u56fa\u5b9a\u65f6\uff0c\u53ea\u6709\u5728\u7d27\u90bb\u7684\uff08~10 \u00c5 \u4ee5\u5185\uff09\u914d\u4f53\u539f\u5b50\u4f1a\u5f71\u54cd\u6c28\u57fa\u9178\u4fa7\u94fe\u7684\u8eab\u4efd\u548c\u6784\u8c61\uff0c\u56e0\u4e3a\u914d\u4f53\u548c\u4fa7\u94fe\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff08\u8303\u5fb7\u534e\u529b\u3001\u9759\u7535\u529b\u3001\u6392\u65a5\u529b\u548c\u6eb6\u5242\u5316\u529b\uff09\u8303\u56f4\u76f8\u5bf9\u8f83\u77ed\u3002<\/p>\n

\u4e3a\u4e86\u5c06\u4fe1\u606f\u4ece\u914d\u4f53\u539f\u5b50\u8f6c\u79fb\u5230\u86cb\u767d\u8d28\u6b8b\u57fa\uff0c\u4ed6\u4eec\u6784\u5efa\u4e86\u4e00\u4e2a\u86cb\u767d\u8d28-\u914d\u4f53\u56fe\uff0c\u4ee5\u86cb\u767d\u8d28\u6b8b\u57fa\u548c\u914d\u4f53\u539f\u5b50\u4e3a\u8282\u70b9\uff0c\u4ee5\u6bcf\u4e2a\u86cb\u767d\u8d28\u6b8b\u57fa\u548c\u6700\u8fd1\u7684\u914d\u4f53\u539f\u5b50\u4e4b\u95f4\u7684\u8fb9\u4e3a\u8fb9\u3002\u8fd8\u4e3a\u6bcf\u4e2a\u86cb\u767d\u8d28\u6b8b\u57fa\u6784\u5efa\u4e86\u4e00\u4e2a\u5b8c\u5168\u8fde\u901a\u7684\u914d\u4f53\u56fe\uff0c\u4ee5\u5176\u6700\u8fd1\u90bb\u7684\u914d\u4f53\u539f\u5b50\u4e3a\u8282\u70b9\uff1b\u914d\u4f53\u539f\u5b50\u4e4b\u95f4\u7684\u4fe1\u606f\u4f20\u9012\u589e\u52a0\u4e86\u901a\u8fc7\u914d\u4f53-\u86cb\u767d\u8d28\u8fb9\u4f20\u9012\u7ed9\u86cb\u767d\u8d28\u7684\u4fe1\u606f\u7684\u4e30\u5bcc\u6027\u3002<\/p>\n

\u86cb\u767d\u8d28-\u914d\u4f53\u7f16\u7801\u5668\u7531\u4e24\u4e2a\u6d88\u606f\u4f20\u9012\u5757\u7ec4\u6210\uff0c\u5b83\u4eec\u4f1a\u66f4\u65b0\u914d\u4f53\u56fe\u8868\u793a\uff0c\u7136\u540e\u66f4\u65b0\u86cb\u767d\u8d28-\u914d\u4f53\u56fe\u8868\u793a\u3002\u86cb\u767d\u8d28-\u914d\u4f53\u7f16\u7801\u5668\u7684\u8f93\u51fa\u4e0e\u86cb\u767d\u8d28\u7f16\u7801\u5668\u8282\u70b9\u8868\u793a\u76f8\u7ed3\u5408\uff0c\u5e76\u4f20\u9012\u5230\u89e3\u7801\u5668\u5c42\u3002\u4ed6\u4eec\u5c06\u8fd9\u79cd\u7ec4\u5408\u86cb\u767d\u8d28-\u914d\u4f53\u5e8f\u5217\u8bbe\u8ba1\u6a21\u578b\u547d\u540d\u4e3a LigandMPNN\u3002<\/p>\n

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

\u56fe\u793a\uff1aLigandMPNN \u6a21\u578b\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u4e3a\u4e86\u4fbf\u4e8e\u8bbe\u8ba1\u5bf9\u79f0\u548c\u591a\u72b6\u6001\u86cb\u767d\u8d28\uff0c\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u968f\u673a\u81ea\u56de\u5f52\u89e3\u7801\u65b9\u6848\u6765\u89e3\u7801\u6c28\u57fa\u9178\u5e8f\u5217\uff0c\u5c31\u50cf ProteinMPNN \u7684\u60c5\u51b5\u4e00\u6837\u3002\u901a\u8fc7\u6dfb\u52a0\u914d\u4f53\u539f\u5b50\u51e0\u4f55\u7f16\u7801\u548c\u989d\u5916\u7684\u4e24\u4e2a\u86cb\u767d\u8d28-\u914d\u4f53\u7f16\u7801\u5668\u5c42\uff0cLigandMPNN \u795e\u7ecf\u7f51\u7edc<\/mark>\u62e5\u6709 262 \u4e07\u4e2a\u53c2\u6570<\/mark>\uff0c\u800c ProteinMPNN \u62e5\u6709 166 \u4e07\u4e2a\u53c2\u6570<\/mark>\u3002<\/p>\n

\u8fd9\u4e24\u4e2a\u7f51\u7edc\u90fd\u662f\u9ad8\u901f\u4e14\u8f7b\u91cf\u7ea7\u7684\uff08ProteinMPNN 0.6 \u79d2\uff0cLigandMPNN 0.9 \u79d2\uff0c\u5728\u5355\u4e2a CPU \u4e0a\u5904\u7406 100 \u4e2a\u6b8b\u57fa\uff09\uff0c\u5e76\u6839\u636e\u86cb\u767d\u8d28\u957f\u5ea6\u7ebf\u6027\u6269\u5c55\u3002\u4ed6\u4eec\u901a\u8fc7\u968f\u673a\u9009\u62e9\u4e00\u5c0f\u90e8\u5206\u86cb\u767d\u8d28\u6b8b\u57fa\uff082-4%\uff09\u5e76\u4f7f\u7528\u5b83\u4eec\u7684\u4fa7\u94fe\u539f\u5b50\u4f5c\u4e3a\u80cc\u666f\u914d\u4f53\u539f\u5b50\u4ee5\u53ca\u4efb\u4f55\u5c0f\u5206\u5b50\u3001\u6838\u82f7\u9178\u548c\u91d1\u5c5e\u80cc\u666f\u6765\u6269\u5145\u8bad\u7ec3\u6570\u636e\u96c6\u3002\u867d\u7136\u8fd9\u79cd\u589e\u5f3a\u5e76\u6ca1\u6709\u663e\u8457\u63d0\u9ad8\u5e8f\u5217\u6062\u590d\u7387\uff0c\u4f46\u4ee5\u8fd9\u79cd\u65b9\u5f0f\u8bad\u7ec3\u4e5f\u4f7f\u5f97\u4fa7\u94fe\u539f\u5b50\u5750\u6807\u80fd\u591f\u76f4\u63a5\u8f93\u5165\u5230 LigandMPNN \u4e2d\uff0c\u4ece\u800c\u7a33\u5b9a\u76f8\u5173\u7684\u529f\u80fd\u4f4d\u70b9\u3002<\/p>\n

LigandMPNN \u662f\u5728\u86cb\u767d\u8d28\u6570\u636e\u5e93<\/mark> (PDB\uff1b\u622a\u81f3 2022 \u5e74 12 \u6708 16 \u65e5) \u4e2d\u7684\u86cb\u767d\u8d28\u7ec4\u88c5\u4f53\u4e0a\u8fdb\u884c\u8bad\u7ec3\u7684\uff0c\u8fd9\u4e9b\u7ec4\u88c5\u4f53\u901a\u8fc7 X \u5c04\u7ebf\u6676\u4f53\u5b66\u6216\u4f4e\u6e29\u7535\u5b50\u663e\u5fae\u955c\u786e\u5b9a\uff0c\u5206\u8fa8\u7387\u4f18\u4e8e 3.5 \u00c5\uff0c\u603b\u957f\u5ea6\u5c0f\u4e8e 6,000 \u4e2a\u6b8b\u57fa\u3002\u8bad\u7ec3-\u6d4b\u8bd5\u62c6\u5206\u57fa\u4e8e\u4ee5 30% \u5e8f\u5217\u540c\u4e00\u6027\u622a\u6b62\u503c\u805a\u7c7b<\/mark>\u7684\u86cb\u767d\u8d28\u5e8f\u5217\u3002<\/p>\n

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

\u56fe\u793a\uff1aLigandMPNN \u5e8f\u5217\u8bbe\u8ba1\u7684\u8ba1\u7b97\u673a\u8bc4\u4f30\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7814\u7a76\u4eba\u5458\u5728\u5305\u542b 317 \u4e2a\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u6d4b\u8bd5\u96c6\u4e0a\u8bc4\u4f30\u4e86 LigandMPNN \u5e8f\u5217\u8bbe\u8ba1\u6027\u80fd\uff0c\u5176\u4e2d 317 \u4e2a\u86cb\u767d\u8d28\u7ed3\u6784\u5305\u542b\u5c0f\u5206\u5b50\uff0c74 \u4e2a\u5305\u542b\u6838\u9178\uff0c83 \u4e2a\u5305\u542b\u8fc7\u6e21\u91d1\u5c5e\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u8bc4\u4f30 LigandMPNN \u4fa7\u94fe\u586b\u5145\u7cbe\u5ea6\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5b9e\u9a8c\u8bc1\u660e\uff0c\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684 LigandMPNN \u5728\u8bbe\u8ba1\u6c28\u57fa\u9178\u4e0e\u975e\u86cb\u767d\u8d28\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u65b9\u9762\u4f18\u4e8e\u57fa\u4e8e\u7269\u7406\u7684 Rosetta\u3002\u5b83\u7684\u901f\u5ea6\u5927\u7ea6\u5feb 250 \u500d\uff08\u56e0\u4e3a\u5b8c\u5168\u7ed5\u8fc7\u4e86\u5bf9\u4fa7\u94fe\u6210\u5206\u8fdb\u884c\u6602\u8d35\u7684\u8499\u7279\u5361\u7f57\u4f18\u5316\uff09\uff0c\u5e76\u4e14\u914d\u4f53\u5468\u56f4\u5929\u7136\u6c28\u57fa\u9178\u8eab\u4efd\u548c\u6784\u8c61\u7684\u6062\u590d\u7387\u59cb\u7ec8\u66f4\u9ad8\u3002<\/p>\n

\u8be5\u65b9\u6cd5\u4e5f\u66f4\u6613\u4e8e\u4f7f\u7528\uff0c\u56e0\u4e3a\u4e0d\u9700\u8981\u4e13\u5bb6\u5bf9\u65b0\u914d\u4f53\u8fdb\u884c\u5b9a\u5236\uff08Rosetta \u7b49\u57fa\u4e8e\u7269\u7406\u7684\u65b9\u6cd5\u53ef\u80fd\u9700\u8981\u4e3a\u65b0\u5316\u5408\u7269\u63d0\u4f9b\u65b0\u7684\u80fd\u91cf\u51fd\u6570\u6216\u529b\u573a\u53c2\u6570<\/mark>\uff09\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f7f\u7528 LigandMPNN \u5bf9 Rosetta \u5c0f\u5206\u5b50\u7ed3\u5408\u5242\u8bbe\u8ba1\u8fdb\u884c\u4f18\u5316\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6700\u5f00\u59cb\uff0cBaker \u56e2\u961f\u4e0d\u786e\u5b9a ProteinMPNN \u7684\u51c6\u786e\u6027\u662f\u5426\u53ef\u4ee5\u6269\u5c55\u5230\u86cb\u767d\u8d28-\u914d\u4f53\u7cfb\u7edf\uff0c\u56e0\u4e3a\u53ef\u7528\u7684\u8bad\u7ec3\u6570\u636e\u91cf\u5f88\u5c11\uff0c\u4f46\u5176\u7ed3\u679c\u8868\u660e\uff0c\u5bf9\u4e8e\u7edd\u5927\u591a\u6570\u914d\u4f53\uff0c\u6570\u636e\u662f\u8db3\u591f\u7684\u3002<\/p>\n

\u5c3d\u7ba1\u5982\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u4ecd\u7136\u5efa\u8bae\u5728\u4f7f\u7528 LigandMPNN \u8bbe\u8ba1\u5305\u542b PDB \u4e2d\u5f88\u5c11\u51fa\u73b0\u6216\u6839\u672c\u4e0d\u51fa\u73b0\u7684\u5143\u7d20\u7684\u5316\u5408\u7269\u7684\u7ed3\u5408\u5242\u65f6\u8981\u5c0f\u5fc3\uff08\u5728\u540e\u4e00\u79cd\u60c5\u51b5\u4e0b\uff0c\u9700\u8981\u6620\u5c04<\/mark>\u5230\u6700\u63a5\u8fd1\u51fa\u73b0\u7684\u5143\u7d20\uff09\u3002\u57fa\u4e8e\u7269\u7406\u548c\u57fa\u4e8e\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u65b9\u6cd5\u7684\u6df7\u5408\u53ef\u80fd\u4f1a\u4e3a\u4f4e\u6570\u636e\u72b6\u6001\u4e0b\u7684\u6c28\u57fa\u9178\u548c\u4fa7\u94fe\u4f18\u5316\u95ee\u9898\u63d0\u4f9b\u66f4\u597d\u7684\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n

LigandMPNN \u5df2\u5e7f\u6cdb\u7528\u4e8e\u8bbe\u8ba1\u86cb\u767d\u8d28\u4e0e\u6838\u9178\u548c\u5c0f\u5206\u5b50\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u8fd9\u4e9b\u7814\u7a76\u4e3a\u8be5\u65b9\u6cd5\u63d0\u4f9b\u4e86\u5927\u91cf\u989d\u5916\u7684\u5b9e\u9a8c\u9a8c\u8bc1\u3002\u5728\u8fd9\u4e9b\u7814\u7a76\u4e2d\uff0cLigandMPNN \u8981\u4e48\u88ab\u7528\u4f5c Rosetta \u5e8f\u5217\u8bbe\u8ba1\u7684\u66ff\u4ee3\u54c1\uff0c\u4fdd\u7559 RosettaFastDesign \u7684\u4e3b\u94fe\u677e\u5f1b\uff0c\u8981\u4e48\u88ab\u5355\u72ec\u4f7f\u7528\u800c\u65e0\u9700\u4e3b\u94fe\u677e\u5f1b\u3002<\/p>\n

\u4f8b\u5982\uff0cGlasscock \u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u79cd\u57fa\u4e8e LigandMPNN \u8bbe\u8ba1\u86cb\u767d\u8d28-DNA \u754c\u9762\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u5176\u8bbe\u8ba1\u7684 DNA \u7ed3\u5408\u86cb\u767d\u6676\u4f53\u7ed3\u6784\u4e0e\u6a21\u578b\u9ad8\u5ea6\u543b\u5408\u3002\u8fd8\u6709\u7814\u7a76\u56e2\u961f\u5229\u7528 LigandMPNN \u8bbe\u8ba1\u4e86\u9488\u5bf9\u5c0f\u5206\u5b50\u7684\u7ed3\u5408\u86cb\u767d\uff0c\u5b9e\u9a8c\u9a8c\u8bc1\u4e86 100 \u591a\u4e2a\u86cb\u767d\u8d28-DNA\/\u5c0f\u5206\u5b50\u7ed3\u5408\u754c\u9762\uff0c\u5176\u4e2d 5 \u4e2a\u5171\u6676\u7ed3\u6784\u663e\u793a\u4e0e\u8ba1\u7b97\u6a21\u578b\u9ad8\u5ea6\u4e00\u81f4\uff0c\u8bc1\u5b9e\u4e86\u8be5\u65b9\u6cd5\u7684\u6709\u6548\u6027\u3002<\/p>\n

\u4e0e ProteinMPNN \u4e00\u6837\uff0cBaker \u56e2\u961f\u8ba4\u4e3a LigandMPNN \u5c06\u5728\u86cb\u767d\u8d28\u8bbe\u8ba1\u4e2d\u5f97\u5230\u5e7f\u6cdb\u5e94\u7528\uff0c\u4ece\u800c\u80fd\u591f\u521b\u5efa\u65b0\u4e00\u4ee3\u5c0f\u5206\u5b50\u7ed3\u5408\u86cb\u767d\u3001\u4f20\u611f\u5668\u548c\u9176\u3002<\/p>\n

GitHub \u7f51\u5740\uff1ahttps:\/\/github.com\/dauparas\/LigandMPNN<\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/www.nature.com\/articles\/s41592-025-02626-1<\/p>\n

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