{"id":35596,"date":"2024-12-28T01:00:06","date_gmt":"2024-12-27T17:00:06","guid":{"rendered":"https:\/\/17aitech.com\/?p=35596"},"modified":"2024-12-28T01:00:06","modified_gmt":"2024-12-27T17:00:06","slug":"%e6%8a%97%e4%bd%93%e4%ba%b2%e5%92%8c%e5%8a%9b%e5%a2%9e%e5%bc%ba17%e5%80%8d%ef%bc%8c%e7%99%be%e5%a5%a5%e5%87%a0%e4%bd%95%e3%80%81%e5%a4%8d%e6%97%a6%e5%9b%a2%e9%98%9fai%e6%96%b9%e6%b3%95%e6%a8%a1","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35596","title":{"rendered":"\u6297\u4f53\u4eb2\u548c\u529b\u589e\u5f3a17\u500d\uff0c\u767e\u5965\u51e0\u4f55\u3001\u590d\u65e6\u56e2\u961fAI\u65b9\u6cd5\u6a21\u62df\u7ec6\u5fae\u86cb\u767d\u8d28\u4e92\u4f5c\uff0c\u767bNature\u5b50\u520a"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:\u6297\u4f53\u4eb2\u548c\u529b\u589e\u5f3a17\u500d\uff0c\u767e\u5965\u51e0\u4f55\u3001\u590d\u65e6\u56e2\u961fAI\u65b9\u6cd5\u6a21\u62df\u7ec6\u5fae\u86cb\u767d\u8d28\u4e92\u4f5c\uff0c\u767bNature\u5b50\u520a<\/a><\/p>\n

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

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

\u63d0\u9ad8\u6297\u4f53\u4e0e\u5176\u9776\u6297\u539f\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u662f\u6297\u4f53\u7597\u6cd5\u5f00\u53d1\u4e2d\u7684\u5173\u952e\u4efb\u52a1\u3002<\/p>\n

\u590d\u65e6\u5927\u5b66<\/mark>\u4e0e\u767e\u5965\u51e0\u4f55\uff08BioGeometry\uff09\u56e2\u961f\u8054\u5408\u63a8\u51fa\u4e86\u4e00\u79cd\u53ef\u9884\u8bad\u7ec3\u7684\u51e0\u4f55\u56fe\u795e\u7ecf\u7f51\u7edc<\/mark> GearBind\uff0c\u5c55\u793a\u4e86\u5176\u5728\u6297\u4f53\u4eb2\u548c\u529b\u6210\u719f\u4e2d\u7684\u6f5c\u529b\u3002<\/p>\n

\u901a\u8fc7\u591a\u5173\u7cfb\u56fe\u6784\u5efa\u3001\u51e0\u4f55\u6d88\u606f\u4f20\u9012\u548c\u5927\u89c4\u6a21\u672a\u6807\u8bb0\u86cb\u767d\u8d28\u6570\u636e\u7684\u9884\u8bad\u7ec3\uff0cGearBind \u5728\u591a\u4e2a\u6d4b\u8bd5\u96c6\u4e0a\u7684\u8868\u73b0\u4f18\u4e8e\u73b0\u6709\u65b9\u6cd5\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u57fa\u4e8e GearBind \u63a8\u5bfc\u51fa\u4e00\u4e2a\u5f3a\u5927\u7684\u96c6\u6210\u6a21\u578b\uff0c\u6210\u529f\u7528\u4e8e\u589e\u5f3a\u4e24\u79cd\u4e0d\u540c\u6297\u4f53\u7684\u7ed3\u5408\u80fd\u529b\uff0c\u5b9e\u9a8c\u6570\u636e\u663e\u793a\u8bbe\u8ba1\u7684\u6297\u4f53\u7a81\u53d8\u4f53\u663e\u8457\u63d0\u5347\u4e86\u6027\u80fd\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cPretrainable geometric graph neural network for antibody affinity maturation<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 9 \u6708 6 \u65e5\u53d1\u5e03\u5728\u300aNature Communications<\/em>\u300b\u3002<\/p>\n

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

\u6297\u4f53\u5728\u514d\u75ab\u7cfb\u7edf\u4e2d\u5177\u6709\u5173\u952e\u4f5c\u7528\uff0c\u5e76\u56e0\u5176\u9ad8\u4eb2\u548c\u529b\u7684\u7279\u5f02\u6027\u7ed3\u5408\u80fd\u529b\uff0c\u88ab\u5e7f\u6cdb\u7528\u4e8e\u8bca\u65ad\u548c\u6cbb\u7597\u3002<\/p>\n

\u4f46\u662f\uff0c\u4f53\u5916\u6297\u4f53\u4eb2\u548c\u529b\u6210\u719f\u8fc7\u7a0b\u8017\u65f6\u4e14\u6210\u672c\u9ad8\uff0c\u9700\u8981\u6784\u5efa\u7a81\u53d8\u5e93\u548c\u5229\u7528\u5c55\u793a\u6280\u672f\u7b5b\u9009\uff0c\u6574\u4e2a\u8fc7\u7a0b\u901a\u5e38\u9700\u8981 2-3 \u4e2a\u6708\u6216\u66f4\u957f\u65f6\u95f4\u624d\u80fd\u5b8c\u6210\u3002\u540c\u65f6\uff0c\u7531\u4e8e\u6297\u4f53\u4e92\u8865\u51b3\u5b9a\u533a\u5185\u7684\u7a81\u53d8\u7ec4\u5408\u6570\u91cf\u5de8\u5927\uff0c\u7eaf\u751f\u7269\u5b9e\u9a8c\u65b9\u6cd5\u96be\u4ee5\u8986\u76d6\u6240\u6709\u53ef\u80fd\u6027\u3002<\/p>\n

\u867d\u7136\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\u8f83\u4e3a\u51c6\u786e\uff0c\u4f46\u901f\u5ea6\u8f83\u6162\uff0c\u96be\u4ee5\u7b5b\u9009\u5927\u91cf\u7a81\u53d8\u3002\u8fd1\u5e74\u6765\uff0c\u6df1\u5ea6\u5b66\u4e60<\/mark>\u65b9\u6cd5\u88ab\u5f15\u5165\u89e3\u51b3\u4eb2\u548c\u529b\u9884\u6d4b\u95ee\u9898\uff0c\u4f46\u7531\u4e8e\u6570\u636e\u96c6\u89c4\u6a21\u6709\u9650\uff0c\u6a21\u578b\u7684\u51c6\u786e\u6027\u548c\u53ef\u9760\u6027\u4ecd\u9762\u4e34\u6311\u6218\u3002<\/p>\n

\u591a\u7ea7\u51e0\u4f55\u4fe1\u606f\u4f20\u9012\u6a21\u62df\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528<\/strong><\/p>\n

\u4e3a\u4e86\u5e94\u5bf9\u8fd9\u4e9b\u6311\u6218\uff0c\u590d\u65e6\u5927\u5b66<\/mark>\u3001\u767e\u5965\u51e0\u4f55\u7684\u7814\u7a76\u4eba\u5458\u5f15\u5165\u4e86 GearBind\uff0c\u8fd9\u662f\u4e00\u79cd\u53ef\u9884\u8bad\u7ec3\u7684\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc<\/mark>\uff0c\u5229\u7528\u591a\u7ea7\u51e0\u4f55\u4fe1\u606f\u4f20\u9012\u6765\u6a21\u62df\u7ec6\u5fae\u7684\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u57fa\u4e8e GearBind \u7684\u8ba1\u7b97\u673a\u6297\u4f53\u4eb2\u548c\u529b\u6210\u719f\u7ba1\u7ebf\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u8be5\u56e2\u961f\u5728\u5927\u89c4\u6a21\u86cb\u767d\u8d28\u7ed3\u6784\u6570\u636e\u96c6\u4e0a\u4f7f\u7528\u5bf9\u6bd4\u9884\u8bad\u7ec3\u6280\u672f\uff0c\u5c06\u91cd\u8981\u7684\u7ed3\u6784\u89c1\u89e3\u7eb3\u5165\u6a21\u578b\u3002\u7814\u7a76\u4eba\u5458\u8fdb\u884c\u4e86\u5927\u91cf\u8ba1\u7b97\u673a\u5b9e\u9a8c\u6765\u8bc4\u4f30\u6a21\u578b\u7684\u6027\u80fd\u3002GearBind \u7684\u6280\u672f\u4f18\u52bf\u53ef\u4ee5\u6982\u62ec\u5982\u4e0b\uff1a<\/p>\n

\uff081\uff09\u5728\u56fe\u6784\u5efa\u9636\u6bb5\uff0c\u5728\u754c\u9762\u4e0a\u7684\u6240\u6709\u91cd\u539f\u5b50\u4e0a\u6784\u5efa\u591a\u5173\u7cfb\u56fe\u3002\u5b9a\u4e49\u7684\u5173\u7cfb\u6db5\u76d6\u4e86\u987a\u5e8f\u90bb\u8fd1\u548c\u7a7a\u95f4\u90bb\u8fd1\u3002\u5c06\u5168\u539f\u5b50\u56fe\u66ff\u6362\u4e3a\u4ec5\u4e3b\u5e72\u539f\u5b50\u56fe\uff0c\u6216\u5c06\u591a\u5173\u7cfb\u56fe\u66ff\u6362\u4e3a\u7b80\u5355\u7684 kNN \u56fe\u90fd\u4f1a\u5bfc\u81f4\u4e25\u91cd\u7684\u6027\u80fd\u4e0b\u964d\u3002<\/p>\n

\uff082\uff09\u5728\u7279\u5f81\u63d0\u53d6\u9636\u6bb5\uff0c\u91c7\u7528\u591a\u7ea7\u6d88\u606f\u4f20\u9012\u65b9\u6848\u6765\u5168\u9762\u4e86\u89e3\u86cb\u767d\u8d28\u754c\u9762\u4e0a\u590d\u6742\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\uff083\uff09\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u5bf9\u6bd4\u5b66\u4e60\u7684\u9884\u8bad\u7ec3\u7b97\u6cd5\uff0c\u5229\u7528 CATH \u4e2d\u4e30\u5bcc\u7684\u672a\u6807\u8bb0\u5355\u94fe\u86cb\u767d\u8d28\u7ed3\u6784\uff0c\u5c06\u4fa7\u94fe\u626d\u8f6c\u89d2\u77e5\u8bc6\u63d0\u53d6\u5230\u6a21\u578b\u4e2d\uff0c\u8fdb\u4e00\u6b65\u63d0\u5347\u6a21\u578b\u6027\u80fd\u3002<\/p>\n

GearBind \u7684\u5f3a\u5927\u6027\u80fd<\/strong><\/p>\n

\u7814\u7a76\u4eba\u5458\u7528\u4e24\u4e2a\u73b0\u5b9e\u4e16\u754c\u7684\u6297\u4f53\u4eb2\u548c\u529b\u6210\u719f\u9879\u76ee\u68c0\u9a8c\u4e86\u4ed6\u4eec\u57fa\u4e8e GearBind \u7684\u7ba1\u7ebf\u3002<\/p>\n

\u7ed3\u679c\u663e\u793a\uff0c\u4ec5\u5408\u6210\u548c\u6d4b\u8bd5 20 \u79cd\u5019\u9009\u6297\u4f53\u540e\uff0c\u6297\u4f53 CR3022 \u4e0e Omicron SARS-CoV-2 \u53d8\u4f53\u523a\u7a81 (S) \u86cb\u767d\u7684\u7ed3\u5408\u7387\u5c31\u901a\u8fc7\u9176\u8054\u514d\u75ab\u5438\u9644\u8bd5\u9a8c (ELISA) \u6d4b\u91cf\u589e\u52a0\u4e86 17 \u500d\uff0c\u901a\u8fc7\u751f\u7269\u5c42\u5e72\u6d89\u6cd5 (BLI) \u6d4b\u91cf\u589e\u52a0\u4e86 6.1 \u500d\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u5bf9 SKEMPI \u548c HER2 \u7ed3\u5408\u5242\u6d4b\u8bd5\u96c6\u8fdb\u884c\u8ba1\u7b97\u673a\u6a21\u62df\u8bc4\u4f30\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u6240\u6709\u8bbe\u8ba1\u7684\u6297\u4f53\u5747\u4fdd\u6301\u6216\u589e\u52a0\u4e86\u4e0e SARS-CoV-2 Delta \u53d8\u4f53\u548c SARS-CoV \u7684\u53d7\u4f53\u7ed3\u5408\u57df (RBD) \u7684\u7ed3\u5408\u3002<\/p>\n

\u5728\u6d4b\u8bd5\u4e86 12 \u79cd\u5019\u9009\u6297\u4f53\u540e\uff0c\u901a\u8fc7 ELISA \u6d4b\u91cf\uff0c\u5168\u4eba\u5355\u57df\u6297\u4f53\uff08UdAb\uff09\u4e0e\u764c\u80da\u6297\u539f 5T4 \u7684\u7ed3\u5408\u589e\u52a0\u4e86\u9ad8\u8fbe 5.6 \u500d\uff0c\u901a\u8fc7 BLI \u6d4b\u91cf\uff0c\u589e\u52a0\u4e86\u9ad8\u8fbe 2.1 \u500d\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u4f18\u5316\u7684 CR3022 \u548c\u6297 5T4 UdAb \u7684\u7ed3\u6784\u5206\u6790\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u7b80\u800c\u8a00\u4e4b\uff0cGearBind \u88ab\u8bc1\u660e\u662f\u4e00\u79cd\u9ad8\u6548\u4e14\u5f3a\u5927\u7684\u5de5\u5177\uff0c\u53ef\u7528\u4e8e\u8bbe\u8ba1\u5177\u6709\u589e\u5f3a\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u6297\u4f53\u3002\u6839\u636e GearBind \u6d41\u7a0b\u8bc6\u522b\u51fa\u7684\u6700\u4f73\u7a81\u53d8\u4f53\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u7814\u7a76\u4eba\u5458\u89c2\u5bdf\u5230\u4ed6\u4eec\u7684\u8bbe\u8ba1\u901a\u8fc7\u521b\u5efa\u65b0\u7684\u76f8\u4e92\u4f5c\u7528\u6216\u52a0\u5f3a\u73b0\u6709\u7684\u63a5\u89e6\uff08\u5c24\u5176\u662f\u6c22\u952e\uff09\u6765\u589e\u5f3a\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u8fd9\u8ba9\u7814\u7a76\u4eba\u5458\u5f97\u4ee5\u4e86\u89e3 GearBind \u5982\u4f55\u4ece\u6570\u636e\u4e2d\u5b66\u4e60\u5e76\u8bbe\u8ba1\u51fa\u589e\u52a0\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u7a81\u53d8\u4f53\u3002<\/p>\n

\u8bc4\u4f30\u5176\u4ed6\u65b9\u6cd5\u5e26\u6765\u65b0\u8bba\u70b9<\/strong><\/p>\n

\u867d\u7136\u8fd9\u9879\u7814\u7a76\u4e3b\u8981\u5173\u6ce8\u57fa\u4e8e\u7ed3\u6784\u7684\u65b9\u6cd5\uff0c\u4f46\u662f\u5bf9\u4e8e\u5176\u4ed6\u56e2\u961f\u5df2\u7ecf\u63a2\u7d22\u4e86\u7684\u7eaf\u57fa\u4e8e\u5e8f\u5217\u7684\u4eb2\u548c\u529b\u6210\u719f\u6a21\u578b\uff0c\u7814\u7a76\u4eba\u5458\u4e5f\u8fdb\u884c\u4e86\u8bc4\u4f30\u3002\u4ed6\u4eec\u5bf9 SKEMPI \u4e0a\u7684 ESM-1b \u548c ESM-1v \u6a21\u578b\u7684\u8bc4\u4f30\u5f97\u51fa\u4e86\u8d1f\u7684 SpearmanR \u503c\uff0c\u8fd9\u6697\u793a\u5927\u89c4\u6a21\u86cb\u767d\u8d28\u8bed\u8a00\u6a21\u578b<\/mark>\u7684\u96f6\u6837\u672c\u9884\u6d4b\u4e0d\u662f\u5bf9\u86cb\u767d\u8d28\u590d\u5408\u7269\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u8fdb\u884c\u6392\u5e8f\u7684\u666e\u904d\u53ef\u9760\u65b9\u6cd5\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u901a\u8fc7 per-PDB \u8bc4\u4f30 SKEMPI \u6570\u636e\u96c6\u4e0a\u7684\u6a21\u578b\u7a33\u5065\u6027\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8fd9\u4e2a\u7ed3\u679c\u662f\u5408\u7406\u7684\uff0c\u56e0\u4e3a\u86cb\u767d\u8d28\u8bed\u8a00\u6a21\u578b<\/mark>\u6240\u6a21\u62df\u7684\u80bd\u5e8f\u5217\u7684\u300c\u9002\u5e94\u6027\u300d\u5e76\u4e0d\u4e00\u5b9a\u610f\u5473\u7740\u4e0e\u6240\u6709\u5176\u4ed6\u751f\u7269\u5206\u5b50\u5177\u6709\u5f3a\u7ed3\u5408\u529b\u3002\u4f8b\u5982\uff0cSARS-CoV-2 \u523a\u7a81\u86cb\u767d\u9002\u5e94\u5ea6\u7684\u63d0\u9ad8\u53ef\u80fd\u6d89\u53ca\u5bf9\u73b0\u6709\u4e2d\u548c\u6297\u4f53\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u964d\u4f4e\u3002<\/p>\n

\u53e6\u4e00\u4e2a\u8bba\u70b9\u662f\uff0c\u7ed3\u6784\u4fe1\u606f\u5728\u6784\u5efa\u51c6\u786e\u53ef\u9760\u7684\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u7b97\u6cd5\u4e2d\u8d77\u7740\u5173\u952e\u4f5c\u7528\u3002<\/p>\n

\u5c55\u671b\u672a\u6765\uff0cGearBind \u7684\u6f5c\u5728\u5e94\u7528\u4e0d\u4ec5\u9650\u4e8e\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u7ed3\u5408\u4f18\u5316\u3002\u8be5\u6a21\u578b\u53ef\u8f7b\u677e\u9002\u5e94\u89e3\u51b3\u86cb\u767d\u8d28-\u80bd\u548c\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u6311\u6218\uff0c\u4ece\u800c\u4e3a\u5176\u5728\u5fae\u578b\u7ed3\u5408\u5242\u548c\u9176\u8bbe\u8ba1\u4e2d\u7684\u5e94\u7528\u5f00\u8f9f\u4e86\u53ef\u80fd\u6027\u3002<\/p>\n

\u5c40\u9650\u6027\u4e0e\u672a\u6765\u65b9\u5411<\/strong><\/p>\n

\u5c3d\u7ba1 GearBind \u65b9\u6cd5\u524d\u666f\u4e50\u89c2\uff0c\u4f46\u4ecd\u6709\u5c40\u9650\u6027\u3002<\/p>\n

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