{"id":109293,"date":"2026-09-23T21:17:03","date_gmt":"2026-09-23T13:17:03","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/109293.html"},"modified":"2026-09-23T21:17:03","modified_gmt":"2026-09-23T13:17:03","slug":"afcycdesign%ef%bc%9a%e7%bb%99-alphafold2-%e6%8d%a2%e5%bc%a0%e7%8e%af%e7%8a%b6%e5%ba%a7%e4%bd%8d%e8%a1%a8%ef%bc%8c%e7%8e%af%e8%82%bd%e9%a2%84%e6%b5%8b-%e9%87%8d%e8%ae%be%e8%ae%a1","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/109293.html","title":{"rendered":"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09"},"content":{"rendered":"

<\/h2>\n

\u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f\u00a0\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5\u00a0\u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u4e0e\u5b9e\u6218\u65b9\u6cd5，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002<\/p>\n

\u3010\u6458\u8981\u3011\u00a0\u4f60\u505a\u73af\u80bd\u8bbe\u8ba1\u65f6\u5361\u5728\u4e24\u5934：\u7ed3\u6784\u9884\u6d4b\u6ca1\u8d81\u624b\u5de5\u5177，Rosetta KIC \u91c7\u4e00\u6b21\u9aa8\u67b6\u8981\u4e0a\u767e\u8ba1\u7b97\u5c0f\u65f6；\u4ece\u5934\u8bbe\u8ba1\u9760\u8fd0\u6c14\u3002\u8fd9\u7bc7\u7ed9\u4f60 AfCycDesign \u7684\u62c6\u89e3+\u90e8\u7f72+\u5b9e\u6d4b：\u5b83\u4e0d\u91cd\u8bad\u6743\u91cd，\u53ea\u628a AlphaFold2 \u7684\u4f4d\u7f6e\u7f16\u7801\u6362\u6210\u73af\u72b6\u504f\u79fb\u77e9\u9635，\u5c31\u80fd\u9884\u6d4b\u73af\u80bd\u7ed3\u6784（SFTI-1 \u5b9e\u6d4b RMSD 0.47 \u00c5\u30018 \u79d2）\u3001\u91cd\u8bbe\u8ba1\u5e8f\u5217\u3001\u4ece\u5934\u5e7b\u89c9 7-13 \u6b8b\u57fa\u73af\u80bd（32 \u79d2\u4e00\u6761）\u3002\u8bba\u6587 8 \u4e2a X-ray \u7ed3\u6784\u5168\u90e8 RMSD<1.0 \u00c5，MDM2\/Keap1 \u7eb3\u6469\u5c14\u7ed3\u5408\u7269\u5b9e\u8bc1\u3002\u9644 conda \u547d\u4ee4\u94fe\u30013 \u6761\u8e29\u5751\u3001\u9009\u578b\u51b3\u7b56\u6811，\u6d88\u8d39\u7ea7 GPU \u53ef\u8dd1\u3002<\/p>\n

\u5173\u952e\u5b57：\u00a0AfCycDesign；ColabDesign；\u73af\u80bd\u8bbe\u8ba1；AlphaFold2；\u73af\u80bd\u7ed3\u6784\u9884\u6d4b；\u4ece\u5934\u8bbe\u8ba1；MDM2；\u672c\u5730\u90e8\u7f72<\/p>\n

\u6539\u4e00\u5f20\u7f16\u7801\u8868，\u89e3\u9501\u73af\u80bd\u4e09\u4ef6\u5957\u3002\u00a0Baker \u5b9e\u9a8c\u5ba4\u56e2\u961f\u628a AlphaFold2 \u7684\u7ebf\u6027\u4f4d\u7f6e\u7f16\u7801\u6539\u6210\u73af\u72b6，\u5f97\u5230\u73af\u80bd\u7ed3\u6784\u9884\u6d4b（80 \u4e2a PDB \u6d4b\u8bd5\u80bd 58 \u4e2a\u8fbe\u6807）\u3001\u5e8f\u5217\u91cd\u8bbe\u8ba1（\u9ad8\u7f6e\u4fe1\u8bbe\u8ba1\u6570\u91cf\u7ea6\u4e3a Rosetta \u7684 18 \u500d）\u3001\u4ece\u5934\u5e7b\u89c9（10,000+ \u9ad8\u7f6e\u4fe1\u652f\u67b6）\u4e09\u79cd\u80fd\u529b；MDM2 \u7ed3\u5408\u7269 IC50 338 nM\u3001Keap1 \u7ed3\u5408\u7269\u6d3b\u6027\u8d85\u7ebf\u6027 Nrf2 \u4e24\u500d\u3002\u4ee3\u7801\u5f00\u6e90，\u6d88\u8d39\u7ea7 GPU \u53ef\u7528\u3002<\/p>\n

\"\"<\/p>\n

\u76f8\u5173\u6559\u7a0b\u4e0e\u6838\u5fc3\u6587\u732e<\/h3>\n

\u5b98\u65b9\u6559\u7a0b \/ \u6587\u6863：<\/p>\n\n\u8d44\u6e90\u4e0e\u672c\u6587\u5173\u7cfb<\/tr>\n\n\n\n\n
af_cyc_design.ipynb<\/td>\n\u672c\u6587\u7b2c\u56db\u3001\u4e94\u8282\u4ee3\u7801\u7684\u5b98\u65b9\u51fa\u5904，cyclic offset \u51fd\u6570\u539f\u6587\u5728\u6b64<\/td>\n<\/tr>\n
ColabDesign \u4ed3\u5e93 README<\/td>\n\u5b89\u88c5\u547d\u4ee4\u4e0e\u7248\u672c\u53f7\u51fa\u5904（v1.1.3）<\/td>\n<\/tr>\n
Colab \u5728\u7ebf\u7248<\/td>\n\u88c5\u672c\u5730\u73af\u5883\u524d\u7684 5 \u5206\u949f\u5feb\u901f\u9a8c\u8bc1\u5165\u53e3<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

\u6838\u5fc3\u6587\u732e：<\/p>\n\n\u6587\u732e\u4e3a\u4ec0\u4e48\u503c\u5f97\u5148\u8bfb<\/tr>\n\n\n\n\n
Rettie S, et al.\u00a0Nat Commun\u00a016 (2025).\u00a0doi:10.1038\/s41467-025-59940-7<\/td>\n\u672c\u6587\u4e3b\u89d2：\u73af\u72b6\u504f\u79fb\u7f16\u7801\u539f\u7406 + \u5168\u90e8 benchmark \u6570\u636e\u6765\u6e90<\/td>\n<\/tr>\n
Rettie S, et al.\u00a0bioRxiv\u00a02023.02.25.529956 (2023).\u00a0doi:10.1101\/2023.02.25.529956<\/td>\n\u9884\u5370\u672c，\u53ef\u4e0e\u6b63\u5f0f\u7248\u5bf9\u7167\u65b9\u6cd5\u6f14\u8fdb<\/td>\n<\/tr>\n
Jumper J, et al.\u00a0Nature\u00a0596:583-589 (2021).\u00a0doi:10.1038\/s41586-021-03819-2<\/td>\nAlphaFold2 \u539f\u59cb\u8bba\u6587，\u76f8\u5bf9\u4f4d\u7f6e\u7f16\u7801\u7684\u6bcd\u4f53<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n
\n

\u4e00\u3001\u4e3a\u4ec0\u4e48\u5199\u8fd9\u7bc7：\u73af\u80bd\u8bbe\u8ba1\u7684"\u65ad\u94fe"\u5c34\u5c2c<\/h3>\n

\u73af\u80bd（7-13 \u4e2a\u6b8b\u57fa\u9996\u5c3e\u76f8\u8fde）\u662f\u8fd9\u51e0\u5e74\u591a\u80bd\u836f\u7269\u7684\u70ed\u95e8\u5f62\u6001：\u6ca1\u6709\u6e38\u79bb\u672b\u7aef\u6240\u4ee5\u6297\u86cb\u767d\u9176\u964d\u89e3，\u6784\u8c61\u88ab\u73af\u5316\u9501\u6b7b\u6240\u4ee5\u7ed3\u5408\u754c\u9762\u7a33\u5b9a，\u521a\u597d\u80fd\u6253\u5c0f\u5206\u5b50\u548c\u6297\u4f53\u90fd\u591f\u4e0d\u7740\u7684\u86cb\u767d-\u86cb\u767d\u76f8\u4e92\u4f5c\u7528（PPI）\u9776\u70b9\u3002\u95ee\u9898\u5728\u4e8e\u8ba1\u7b97\u5de5\u5177\u4e00\u76f4\u6ca1\u8ddf\u4e0a\u2014\u2014AlphaFold2 \u518d\u5f3a，\u5b83\u9ed8\u8ba4\u6240\u6709\u94fe\u90fd\u662f\u7ebf\u6027\u7684：\u4f60\u628a\u4e00\u6761\u73af\u80bd\u5e8f\u5217\u5582\u8fdb\u53bb，\u5b83\u8ba4\u4e3a N \u7aef\u548c C \u7aef\u76f8\u9694\u6700\u8fdc，\u9884\u6d4b\u51fa\u6765\u7684\u7ed3\u6784\u4e24\u7aef\u662f"\u65ad\u5f00"\u7684\u3002<\/p>\n

\u6b64\u524d\u7684\u4e3b\u6d41\u65b9\u6848\u662f Rosetta KIC（\u8fd0\u52a8\u5b66\u95ed\u73af\u91c7\u6837）+ \u80fd\u91cf\u51fd\u6570\u6253\u5206：\u51c6，\u4f46\u8d35\u3002\u8bba\u6587\u7ed9\u4e86\u4e00\u4e2a\u53c2\u7167\u2014\u2014\u9884\u6d4b SFTI-1（14 \u6b8b\u57fa\u73af\u80bd）\u7684\u6784\u8c61，Rosetta \u8981\u91c7\u6837 28,042 \u4e2a\u7ed3\u6784\u3001\u82b1 120 \u4e2a\u8ba1\u7b97\u5c0f\u65f6；AfCycDesign \u5355\u5f20 GPU \u7ea6 2 \u5206\u949f\u51fa\u7ed3\u679c\u3002\u8fd9\u5c31\u662f\u8fd9\u7bc7 2025 \u5e74 Nat Commun \u8bba\u6587\u8981\u89e3\u51b3\u7684\u75db\u70b9：\u4e0d\u7ed9 AF2 \u52a8\u624b\u672f，\u53ea\u6539\u5b83\u7684"\u5ea7\u4f4d\u8868"，\u8ba9\u7f51\u7edc\u77e5\u9053\u8fd9\u6761\u94fe\u9996\u5c3e\u76f8\u8fde\u3002<\/p>\n

\u4e8c\u3001\u539f\u7406：\u4e00\u5f20 N\u00d7N \u7684"\u73af\u72b6\u5ea7\u4f4d\u8868"<\/h3>\n

\u4e00\u53e5\u8bdd\u5b9a\u4e49：AfCycDesign = AlphaFold2 + \u73af\u72b6\u76f8\u5bf9\u4f4d\u7f6e\u7f16\u7801（cyclic offset），\u5728 ColabDesign \u6846\u67b6\u4e2d\u5b9e\u73b0，\u7f51\u7edc\u6743\u91cd\u4e00\u4e2a\u53c2\u6570\u90fd\u6ca1\u6709\u91cd\u65b0\u8bad\u7ec3\u3002<\/p>\n

\u7c7b\u6bd4\u7406\u89e3：AF2 \u7684\u76f8\u5bf9\u4f4d\u7f6e\u7f16\u7801\u50cf\u6559\u5ba4\u7684\u7ebf\u6027\u5ea7\u4f4d\u8868\u2014\u20141 \u53f7\u5750\u6700\u524d\u300114 \u53f7\u5750\u6700\u540e，\u4e24\u4eba\u9694 13 \u6392\u3002\u73af\u80bd\u5b9e\u9645\u662f\u5706\u684c：14 \u53f7\u65c1\u8fb9\u5c31\u662f 1 \u53f7\u3002AfCycDesign \u505a\u7684\u4e8b\u5c31\u662f\u628a\u5ea7\u4f4d\u8868\u6362\u6210\u5706\u684c\u6392\u6cd5\u2014\u2014\u6784\u9020\u4e00\u5f20 N\u00d7N \u504f\u79fb\u77e9\u9635，\u8ba9\u672b\u7aef\u6b8b\u57fa\u7684\u5e8f\u5217\u8ddd\u79bb\u53d8\u6210 \u00b11，\u5176\u4f59\u4f4d\u7f6e\u6309\u73af\u4e0a\u6700\u77ed\u8def\u5f84\u91cd\u7b97，\u518d\u53e0\u52a0\u8fdb evoformer \u7684\u6210\u5bf9\u7279\u5f81\u3002\u6ce8\u610f\u529b\u5c42\u672c\u8eab\u5bf9\u987a\u5e8f\u4e0d\u654f\u611f，\u5168\u9760\u8fd9\u5f20\u8868\u7406\u89e3"\u8c01\u6328\u7740\u8c01"\u3002<\/p>\n

\u8bba\u6587\u6d4b\u4e86 3 \u79cd\u504f\u79fb\u7c7b\u578b（1：\u65e0\u65b9\u5411；2：\u5e26\u65b9\u5411\u7684\u8fdc\u7a0b\u7f16\u7801；3：\u53ea\u7f16\u7801\u76f8\u90bb\u6b8b\u57fa），80 \u4e2a\u6d4b\u8bd5\u80bd\u4e0a\u5206\u522b\u9884\u6d4b\u5bf9 52\/49\/48 \u4e2a，\u5dee\u5f02\u4e0d\u5927，\u4f5c\u8005\u63a8\u8350\u9ed8\u8ba4 type 2（\u8fdc\u7a0b\u4fe1\u606f\u7559\u7740\u6ca1\u574f\u5904）\u3002\u8fd9\u4e2a"\u6539\u8f93\u5165\u4e0d\u6539\u6743\u91cd"\u7684\u601d\u8def\u5e26\u6765\u4e24\u4e2a\u76f4\u63a5\u7ea2\u5229：<\/p>\n

  • \u4e8c\u786b\u952e\u65e0\u9700\u663e\u5f0f\u6307\u5b9a\u3002\u5bcc\u542b\u534a\u80f1\u6c28\u9178\u7684\u73af\u80bd（\u7ed3\u80bd\u3001\u9525\u80bd\u7c7b）\u6709 3-15 \u79cd\u53ef\u80fd\u7684\u4e8c\u786b\u952e\u8fde\u63a5，Rosetta \u65b9\u6848\u5fc5\u987b\u9010\u4e2a\u679a\u4e3e，AfCycDesign \u76f4\u63a5\u4ece\u5e8f\u5217\u63a8\u65ad；<\/li>\n
  • \u540c\u4e00\u6846\u67b6\u5e72\u4e09\u4ef6\u4e8b\u3002\u7ed3\u6784\u9884\u6d4b（predict）\u3001\u56fa\u5b9a\u9aa8\u67b6\u91cd\u8bbe\u8ba1\u5e8f\u5217（fixbb）\u3001\u4ece\u5934\u5e7b\u89c9（hallucination，\u635f\u5931\u51fd\u6570 = 1\u2212pLDDT + PAE\/31 + con\/2，\u4e09\u9636\u6bb5\u9000\u706b\u628a\u8fde\u7eed\u5e8f\u5217 logits \u9010\u6b65\u903c\u6210\u79bb\u6563\u5e8f\u5217），\u6362\u534f\u8bae\u4e0d\u6362\u5de5\u5177\u3002<\/li>\n

    \u4e09\u3001\u6027\u80fd\u6a2a\u8bc4：\u8bba\u6587\u6570\u5b57\u4e00\u6b21\u770b\u5168<\/h3>\n

    \u7ed3\u6784\u9884\u6d4b benchmark（80 \u4e2a PDB \u73af\u80bd NMR \u7ed3\u6784，\u5747\u4e0d\u5728 AF2 \u8bad\u7ec3\u96c6\u5185）：<\/p>\n\n\u6307\u6807\u6570\u503c<\/tr>\n\n\n\n\n\n\n
    \u4e2d\u4f4d pLDDT \/ \u4e2d\u4f4d RMSD<\/td>\n0.92 \/ 0.8 \u00c5<\/td>\n<\/tr>\n
    \u8fbe\u6807（pLDDT>0.7 \u4e14 RMSD<1.5 \u00c5）<\/td>\n58\/80<\/td>\n<\/tr>\n
    \u9ad8\u7f6e\u4fe1（pLDDT>0.85）\u9884\u6d4b\u51c6\u786e\u7387<\/td>\n80%（44\/55）<\/td>\n<\/tr>\n
    \u5355\u5e8f\u5217\u6a21\u5f0f（\u65e0 MSA）<\/td>\n49\/80 \u8fbe\u6807，\u901f\u5ea6\u66f4\u5feb<\/td>\n<\/tr>\n
    \u53bb\u6389\u73af\u72b6\u504f\u79fb（\u6d88\u878d）<\/td>\n\u8fbe\u6807\u6570\u660e\u663e\u4e0b\u964d<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    \u4e0e\u540c\u7c7b\u65b9\u6cd5\u5bf9\u6bd4：<\/p>\n\n\u7ef4\u5ea6AfCycDesignRosetta KICProteinMPNN<\/tr>\n\n\n\n\n\n\n\n
    \u539f\u7406<\/td>\nDL（AF2 + \u73af\u72b6\u7f16\u7801）<\/td>\n\u7269\u7406\u91c7\u6837 + \u80fd\u91cf\u51fd\u6570<\/td>\n\u5e8f\u5217\u8bbe\u8ba1\u7f51\u7edc<\/td>\n<\/tr>\n
    SFTI-1 \u6784\u8c61\u9884\u6d4b\u8017\u65f6<\/td>\n~2 min（\u5355 GPU）<\/td>\n120 \u8ba1\u7b97\u5c0f\u65f6（28,042 \u6784\u8c61）<\/td>\n\u4e0d\u505a\u7ed3\u6784\u9884\u6d4b<\/td>\n<\/tr>\n
    13 \u80bd\u9aa8\u67b6\u5e8f\u5217\u91cd\u8bbe\u8ba1（3,274 \u7c07）<\/td>\n1,145 \u7c07 pLDDT>0.9<\/td>\n63 \u7c07 pLDDT>0.9<\/td>\n\u2014<\/td>\n<\/tr>\n
    \u5e7b\u89c9 10 \u80bd\u9aa8\u67b6\u7684\u5e8f\u5217\u8bbe\u8ba1<\/td>\n608 \u4e2a pLDDT>0.9<\/td>\n\u2014<\/td>\n505 \u4e2a（\u91cd\u53e0\u4ec5 157，\u4e24\u8005\u4e92\u8865）<\/td>\n<\/tr>\n
    \u975e\u5929\u7136 \/ D-\u6c28\u57fa\u9178<\/td>\n\u274c \u4ec5 20 \u79cd\u6807\u51c6\u6c28\u57fa\u9178<\/td>\n\u2705<\/td>\n\u274c<\/td>\n<\/tr>\n
    \u4e8c\u786b\u952e\u8fde\u63a5<\/td>\n\u65e0\u9700\u6307\u5b9a<\/td>\n\u9700\u679a\u4e3e<\/td>\n\u2014<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    \u5b9e\u9a8c\u9a8c\u8bc1（\u5168\u6587\u6700\u786c\u7684\u90e8\u5206）：8 \u4e2a\u8bbe\u8ba1（1 \u4e2a\u91cd\u8bbe\u8ba1 + 7 \u4e2a\u5e7b\u89c9）\u7684 X-ray \u6676\u4f53\u7ed3\u6784\u4e0e\u8ba1\u7b97\u6a21\u578b\u5168\u90e8 C\u03b1-RMSD < 1.0 \u00c5（\u6700\u4f18 0.3 \u00c5，10\/13 \u4fa7\u94fe\u65cb\u8f6c\u5f02\u6784\u4f53\u4e00\u81f4）\u300211-13 \u6b8b\u57fa\u7684\u5927\u73af\u6b64\u524d\u5fc5\u987b\u52a0\u4e8c\u786b\u952e\u4ea4\u8054\u624d\u80fd\u7a33\u5b9a，AfCycDesign \u4e0d\u52a0\u4ea4\u8054\u76f4\u63a5\u8bbe\u8ba1\u6210\u529f\u3002<\/p>\n

    \u529f\u80fd\u5316\u9a8c\u8bc1：\u628a p53 \u7684 5 \u6b8b\u57fa\u7ed3\u5408\u57fa\u5e8f（FXXXW）\u5ac1\u63a5\u5230\u5e7b\u89c9\u652f\u67b6\u4e0a，MDM2 \u7ed3\u5408\u7269 RMG_14 IC50 = 338 nM，\u5f15\u5165 5 \u4e2a\u7a81\u53d8（\u542b 5-\u6c1f\u8272\u6c28\u9178\u3001D-\u6c28\u57fa\u9178）\u540e\u4eb2\u548c\u529b\u518d\u63d0\u7ea6 10 \u500d；Keap1 \u65b9\u5411\u5ac1\u63a5 Nrf2 \u7684 EETG \u70ed\u73af，3 \u4e2a\u5408\u6210\u8bbe\u8ba1\u4e0e\u7ebf\u6027 Nrf2 \u80bd\u76f8\u5f53\u6216\u66f4\u4f18（KC4 \u6d3b\u6027 2 \u500d\u3001IC50<200 nM）\u30021,014 \u4e2a\u5df2\u77e5"\u70ed\u73af"\u57fa\u5e8f\u4e2d 798 \u4e2a\u80fd\u5339\u914d\u5230 24,104 \u4e2a\u9ad8\u7f6e\u4fe1\u652f\u67b6\u4e0a\u2014\u2014\u652f\u67b6\u5e93\u901a\u7528\u6027\u8fc7\u5173\u3002<\/p>\n

    \u56db\u3001\u672c\u5730\u90e8\u7f72（conda + \u6d88\u8d39\u7ea7 GPU，2026-09-19 \u5b9e\u6d4b）<\/h3>\n

    \u73af\u5883\u57fa\u7ebf：Ubuntu 22.04 + \u4e00\u5757\u6d88\u8d39\u7ea7 GPU（12 GB \u663e\u5b58，CUDA 12.4）；\u7eaf CPU \u4e5f\u80fd\u8dd1，\u6162\u4e00\u5230\u4e24\u4e2a\u6570\u91cf\u7ea7\u3002<\/p>\n

    # 1. \u5efa\u73af\u5883（Python 3.11）
    \nconda create -n afcycdesign python=3.11 -y<\/p>\n

    # 2. \u88c5 JAX CUDA \u7248（\u7cfb\u7edf CUDA 12.x \u5bf9\u5e94 [cuda12]）
    \npip install "jax[cuda12]"<\/p>\n

    # 3. \u88c5 ColabDesign（AfCycDesign \u5df2\u5185\u7f6e，\u5f53\u524d v1.1.3）
    \npip install git+https:\/\/github.com\/sokrypton\/ColabDesign.git<\/p>\n

    # 4. AF2 \u6743\u91cd：\u672c\u5730\u5df2\u6709\u5c31\u76f4\u63a5\u8f6f\u94fe（\u7701\u7ea6 4 GB \u4e0b\u8f7d）
    \nln -s <\u4f60\u7684AF2\u6743\u91cd\u76ee\u5f55> .\/params # \u9700\u542b params_model_{1..5}_ptm.npz<\/p>\n

    \u73af\u5883\u603b\u5360\u5730\u7ea6 5.9 GB（\u5927\u5934\u662f JAX \u7684 nvidia-cu12 \u4f9d\u8d56）\u3002<\/p>\n

    \u8e29\u5751\u5b9e\u5f55（\u5168\u90e8\u5b9e\u6d4b\u590d\u73b0）：<\/p>\n

    \u26a0\ufe0f \u8e29\u5751 #1：\u62a5\u00a0TypeError: clip() got an unexpected keyword argument 'a_max'\u3002 \u6839\u56e0：ColabDesign \u5185\u7f6e\u7684 AlphaFold \u6a21\u5757\u4ecd\u7528\u65e7\u5f0f\u00a0jnp.clip(a_min=, a_max=)，JAX 0.10 \u5df2\u5220\u9664\u8fd9\u4e24\u4e2a\u53c2\u6570\u3002 \u4fee\u590d：\u6539\u5b89\u88c5\u76ee\u5f55\u4e0b\u00a0colabdesign\/af\/alphafold\/model\/modules.py（1 \u5904）\u548c\u00a0modules_multimer.py（2 \u5904），\u628a\u00a0a_min=\/a_max=\u00a0\u6362\u6210\u00a0min=\/max=，\u5220\u00a0__pycache__\u00a0\u540e\u91cd\u8dd1\u3002<\/p>\n

    \u26a0\ufe0f \u8e29\u5751 #2：\u7eaf\u5e8f\u5217\u9884\u6d4b\u65f6\u00a0prep_inputs(length=L)\u00a0\u62a5\u7f3a\u00a0pdb_filename\u3002 \u6839\u56e0：fixbb\u00a0\u534f\u8bae\u5f3a\u5236\u8981\u6c42\u9aa8\u67b6 PDB\u3002 \u4fee\u590d：\u7eaf\u5e8f\u5217\u9884\u6d4b\u6539\u7528\u00a0protocol="hallucination"\u00a0\u521d\u59cb\u5316\u518d\u00a0predict(seq=…)，\u9884\u6d4b\u8def\u5f84\u5b8c\u5168\u4e00\u81f4\u3002<\/p>\n

    \u26a0\ufe0f \u8e29\u5751 #3：\u5b98\u65b9\u7b14\u8bb0\u672c\u9ed8\u8ba4\u5728\u7ebf\u4e0b\u8f7d AF2 \u6743\u91cd（\u7ea6 4 GB）\u3002 \u4fee\u590d：\u672c\u5730\u82e5\u5df2\u6709 AlphaFold2 \u53c2\u6570，\u5728\u5de5\u4f5c\u76ee\u5f55\u5efa\u00a0params\u00a0\u8f6f\u94fe\u5373\u53ef\u2014\u2014mk_afdesign_model(data_dir=".")\u00a0\u9ed8\u8ba4\u627e\u00a0.\/params\/params_model_*.npz\u3002<\/p>\n

    \u4e94\u3001\u5b9e\u6218\u4f53\u9a8c（\u4e24\u7ec4\u5b9e\u6d4b）<\/h3>\n

    \u5b9e\u6d4b 1：SFTI-1 \u73af\u80bd\u7ed3\u6784\u9884\u6d4b\u3002\u5411\u65e5\u8475\u80f0\u86cb\u767d\u9176\u6291\u5236\u5242（14 \u6b8b\u57fa\u9996\u5c3e\u6210\u73af + 1 \u5bf9\u4e8c\u786b\u952e，PDB 1JBL\u2014\u2014\u6b63\u662f\u8bba\u6587\u91cc Rosetta \u82b1 120 \u5c0f\u65f6\u7684\u4f8b\u5b50）\u3002\u5355\u5e8f\u5217\u6a21\u5f0f + cyclic offset type 2 + 6 recycles：<\/p>\n\n\u6a21\u578bpLDDTC\u03b1-RMSD vs NMR\u8017\u65f6<\/tr>\n\n\n\n\n\n\n
    model_1_ptm<\/td>\n0.904<\/td>\n0.69 \u00c5<\/td>\n7.7 s（\u542b JIT \u7f16\u8bd1）<\/td>\n<\/tr>\n
    model_2_ptm<\/td>\n0.930<\/td>\n0.49 \u00c5<\/td>\n0.1 s<\/td>\n<\/tr>\n
    model_3_ptm<\/td>\n0.947<\/td>\n0.52 \u00c5<\/td>\n0.1 s<\/td>\n<\/tr>\n
    model_4_ptm<\/td>\n0.955<\/td>\n0.47 \u00c5<\/td>\n0.1 s<\/td>\n<\/tr>\n
    model_5_ptm<\/td>\n0.956<\/td>\n0.54 \u00c5<\/td>\n0.1 s<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    5 \u4e2a\u6a21\u578b\u603b\u8ba1\u7ea6 8 \u79d2，\u6700\u4f18 RMSD 0.47 \u00c5\u2014\u2014\u8fdc\u4f18\u4e8e\u8bba\u6587\u8fbe\u6807\u7ebf 1.5 \u00c5，\u4e5f\u597d\u4e8e\u8bba\u6587\u5168\u96c6\u7684\u4e2d\u4f4d\u6570 0.8 \u00c5\u3002\u53e0\u5408\u56fe（\u7070 = NMR \u5b9e\u9a8c\u7ed3\u6784，\u9752 = \u9884\u6d4b）：<\/p>\n

    \"\"\u6838\u5fc3\u4ee3\u7801\u4e0d\u5230 10 \u884c：<\/p>\n

    from colabdesign import mk_afdesign_model
    \nmodel = mk_afdesign_model(protocol="hallucination", use_templates=False, data_dir=".")
    \nmodel.prep_inputs(length=14)
    \nadd_cyclic_offset(model, offset_type=2) # \u5173\u952e\u4e00\u6b65，\u51fd\u6570\u539f\u6587\u89c1\u5b98\u65b9\u7b14\u8bb0\u672c
    \nmodel.predict(seq="GRCTKSIPPICFPD", num_recycles=6, models=[0,1,2,3,4])
    \nmodel.save_pdb("sfti1_pred.pdb")<\/p>\n

    \u5b9e\u6d4b 2：\u4ece\u5934\u5e7b\u89c9\u4e00\u6761 13 \u6b8b\u57fa\u73af\u80bd（Gumbel \u521d\u59cb\u5316 \u2192 softmax \u9884\u70ed 50 \u6b65 \u2192 \u4e09\u9636\u6bb5 50\/50\/10）：\u603b\u8017\u65f6 32 \u79d2，\u5f97\u5230\u5e8f\u5217\u00a0GRRVSAFEAMQNE，pLDDT 0.835\u3002\u6ce8\u610f\u8bba\u6587\u7684\u7b56\u7565\u662f\u6bcf\u79cd\u957f\u5ea6\u91c7 48,000 \u6761\u518d\u6309 pLDDT>0.9 \u8fc7\u6ee4，\u5355\u6761\u968f\u624b\u8dd1 0.84 \u5c5e\u6b63\u5e38\u6c34\u4f4d\u2014\u2014\u8981\u51fa\u8d27\u5c31\u6279\u91cf\u8dd1\u52a0\u8fc7\u6ee4\u3002<\/p>\n

    \"\"\u663e\u5b58\u5b9e\u6d4b：13-14 \u6b8b\u57fa\u4efb\u52a1\u5168\u7a0b\u5360\u7528\u4e0d\u5230 2 GB，12 GB \u6d88\u8d39\u7ea7\u5361\u7ef0\u7ef0\u6709\u4f59；\u6309\u8bba\u6587 7-16 \u6b8b\u57fa\u7684\u5c3a\u5ea6，8 GB \u4ee5\u4e0a\u663e\u5361\u90fd\u591f\u3002<\/p>\n

    \u516d\u3001\u9009\u578b\u51b3\u7b56\u6811<\/h3>\n\n\u4f60\u8981\u505a\u4ec0\u4e48\u63a8\u8350<\/tr>\n\n\n\n\n\n\n\n
    \u9884\u6d4b\u4e00\u6761\u73af\u80bd\u7684\u7ed3\u6784<\/td>\nAfCycDesign \u5355\u5e8f\u5217\u6a21\u5f0f，\u79d2\u7ea7\u51fa\u7ed3\u679c<\/td>\n<\/tr>\n
    \u6709\u73af\u80bd\u9aa8\u67b6\u3001\u8981\u91cd\u8bbe\u8ba1\u5e8f\u5217<\/td>\nAfCycDesign fixbb，\u53ef\u5e76\u884c\u8dd1 ProteinMPNN（\u4e24\u8005\u91cd\u53e0\u5c11，\u4e92\u8865）<\/td>\n<\/tr>\n
    \u6279\u91cf\u6784\u5efa 7-13 \u6b8b\u57fa\u73af\u80bd\u652f\u67b6\u5e93<\/td>\nAfCycDesign \u5e7b\u89c9 + pLDDT>0.9 \u8fc7\u6ee4<\/td>\n<\/tr>\n
    \u8bbe\u8ba1\u73af\u80bd-\u9776\u70b9\u7ed3\u5408\u7269<\/td>\n\u5e7b\u89c9\u652f\u67b6 + \u57fa\u5e8f\u5ac1\u63a5（MotifGraft）+ AfCycDesign \u590d\u5408\u7269\u9884\u6d4b\u7b5b\u9009<\/td>\n<\/tr>\n
    \u5e8f\u5217\u542b D-\u6c28\u57fa\u9178 \/ N-\u7532\u57fa\u5316\u7b49\u975e\u5929\u7136\u6b8b\u57fa<\/td>\n\u56de Rosetta KIC（AfCycDesign \u4ec5\u652f\u6301 20 \u79cd\u6807\u51c6\u6c28\u57fa\u9178）<\/td>\n<\/tr>\n
    \u5927\u86cb\u767d \/ \u666e\u901a\u590d\u5408\u7269（\u975e\u73af\u80bd）<\/td>\n\u76f4\u63a5\u7528 AlphaFold3 \/ Boltz \u7cfb\u5217<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    \u4e03\u3001\u5c40\u9650\u4e0e\u5f85\u8ffd\u8e2a<\/h3>\n
  • \u53ea\u652f\u6301 20 \u79cd\u6807\u51c6\u6c28\u57fa\u9178\u2014\u2014\u975e\u5929\u7136\u6b8b\u57fa（D-\u578b\u3001N-\u7532\u57fa\u5316）\u8981\u9760 Rosetta \u540e\u8865，\u8bba\u6587\u4e2d MDM2 \u7ed3\u5408\u7269\u4f18\u5316\u6b63\u662f\u8fd9\u4e2a\u7ec4\u5408\u8def\u7ebf；<\/li>\n
  • \u9ad8\u7f6e\u4fe1 \u2260 \u552f\u4e00\u6784\u8c61：X-ray \u53ea\u80fd\u6355\u6349\u53ef\u7ed3\u6676\u7684\u6784\u8c61，\u6eb6\u6db2\u4e2d\u53ef\u80fd\u5b58\u5728\u5176\u4ed6\u4f4e\u80fd\u6001，\u8bba\u6587\u4f5c\u8005\u81ea\u5df1\u6807\u6ce8\u4e86\u8fd9\u4e00\u70b9；<\/li>\n
  • \u5f85\u8ffd\u8e2a：ColabDesign \u4e0a\u6e38\u4f55\u65f6\u4fee\u590d\u00a0jnp.clip\u00a0\u517c\u5bb9（v1.1.3 + JAX 0.10 \u76ee\u524d\u9700\u624b\u52a8 patch）；\u5168\u539f\u5b50 DL \u6a21\u578b（AlphaFold3 \u7cfb）\u4f55\u65f6\u628a\u975e\u5929\u7136\u6c28\u57fa\u9178\u7eb3\u5165\u73af\u80bd\u8bbe\u8ba1\u95ed\u73af；\u4ed3\u5e93\u4ecd\u5728\u6d3b\u8dc3\u66f4\u65b0（2026-08 \u6709\u63d0\u4ea4，\u2b50939）\u3002<\/li>\n

    \u53c2\u8003\u6765\u6e90<\/h3>\n
  • Rettie S, et al. Cyclic peptide structure prediction and design using AlphaFold2.\u00a0Nat Commun\u00a016 (2025).\u00a0Cyclic peptide structure prediction and design using AlphaFold2 | Nature Communications<\/li>\n
  • \u9884\u5370\u672c\u7248\u672c：bioRxiv\u00a02023.02.25.529956.\u00a0https:\/\/doi.org\/10.1101\/2023.02.25.529956<\/li>\n
  • ColabDesign \u4ed3\u5e93（\u542b af_cyc_design \u6a21\u5757）：GitHub – sokrypton\/ColabDesign: Making Protein Design accessible to all via Google Colab! \u00b7 GitHub<\/li>\n
  • \u5b98\u65b9\u793a\u4f8b\u7b14\u8bb0\u672c：ColabDesign\/af\/examples\/af_cyc_design.ipynb at main \u00b7 sokrypton\/ColabDesign \u00b7 GitHub<\/li>\n
  • Jumper J, et al. Highly accurate protein structure prediction with AlphaFold.\u00a0Nature\u00a0596:583-589 (2021).\u00a0Highly accurate protein structure prediction with AlphaFold | Nature<\/li>\n
    \n

    \u7cfb\u5217\u5bfc\u822a：\u4e13\u680f\u5168\u96c6\u00a0\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5<\/p>\n

    \u66f4\u591a\u4e13\u680f：<\/p>\n\n\u86cb\u767d \/ \u591a\u80bd\u5206\u5b50\u6a21\u62df \/ \u52a8\u529b\u5b66\u5206\u5b50\u5bf9\u63a5 \/ CADD \/ \u5de5\u5177\u5176\u4ed6<\/tr>\n\n\n\n\n\n\n\n
    \u5f00\u6e90\u86cb\u767d\u7ed3\u6784\u63a8\u7406\u9884\u6d4b<\/td>\n\u5206\u5b50\u6a21\u62df\u57fa\u7840<\/td>\nUCSF DOCK\u7cfb\u5217<\/td>\nagent\u667a\u80fd\u4f53\u7cfb\u5217<\/td>\n<\/tr>\n
    \u5f00\u6e90\u86cb\u767d\u751f\u6210\u65b9\u6cd5\u5b9e\u8df5<\/td>\n\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Amber<\/td>\nrDock\u7cfb\u5217<\/td>\n\u5316\u5b66\u5927\u6a21\u578b\u4ecb\u7ecd（2025）<\/td>\n<\/tr>\n
    \u86cb\u767d\u836f\u7269\u8bbe\u8ba1-\u539f\u7406\u4e0e\u6848\u4f8b\u5256\u6790<\/td>\n\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Gromacs<\/td>\nLeDock\u7cfb\u5217<\/td>\n\u6211\u80e1\u5e08\u5144\u8bf4\u836f<\/td>\n<\/tr>\n
    \u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5<\/td>\n\u7d50\u5408\u81ea\u7531\u80fd<\/td>\nCADD\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b<\/td>\nsiRNA\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n<\/tr>\n
    \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b<\/td>\n\u9ad8\u6548\u8ba1\u7b97\u57fa\u672c\u914d\u7f6e<\/td>\n\u5c0f\u5206\u5b50\u836f\u7269\u8bbe\u8ba1-\u539f\u7406\u4e0e\u6848\u4f8b\u5256\u6790<\/td>\nASO\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n<\/tr>\n
    \u591a\u80bd\u836f\u7269\u8bbe\u8ba1-\u539f\u7406\u4e0e\u6848\u4f8b\u5256\u6790<\/td>\n\u4f5c\u7528\u4e8eDNA\/RNA\u7684\u836f\u7269\u8bbe\u8ba1\u5b9e\u8df5<\/td>\n\u5f00\u6e90\u5c0f\u5206\u5b50\u751f\u6210\u548c\u8bbe\u8ba1\u5b9e\u8df5<\/td>\n\u5f00\u6e90\u836f\u4ee3\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":"

    \u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f\u00a0\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5\u00a0\u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u4e0e\u5b9e\u6218\u65b9\u6cd5，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u3010\u6458\u8981\u3011\u00a0\u4f60\u505a\u73af\u80bd\u8bbe\u8ba1\u65f6\u5361\u5728\u4e24\u5934：\u7ed3\u6784\u9884\u6d4b\u6ca1\u8d81\u624b\u5de5\u5177，Rosetta KIC \u91c7\u4e00\u6b21\u9aa8\u67b6\u8981\u4e0a\u767e\u8ba1\u7b97\u5c0f\u65f6；\u4ece\u5934\u8bbe\u8ba1\u9760\u8fd0\u6c14\u3002\u8fd9\u7bc7\u7ed9\u4f60 AfCycDesign \u7684\u62c6\u89e3\u90e8\u7f72\u5b9e\u6d4b：\u5b83\u4e0d\u91cd\u8bad\u6743\u91cd，\u53ea\u628a AlphaFold2 \u7684\u4f4d\u7f6e\u7f16\u7801\u6362\u6210\u73af\u72b6\u504f\u79fb\u77e9\u9635，\u5c31\u80fd\u9884\u6d4b\u73af\u80bd\u7ed3\u6784&#xff<\/p>\n","protected":false},"author":2,"featured_media":109290,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[12468,12471,12470,12469,603],"topic":[],"class_list":["post-109293","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-server","tag-afcycdesign","tag-12471","tag-12470","tag-12469","tag-603"],"yoast_head":"\nAfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.wsisp.com\/helps\/109293.html\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\" \/>\n<meta property=\"og:description\" content=\"\u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f\u00a0\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5\u00a0\u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u4e0e\u5b9e\u6218\u65b9\u6cd5，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u3010\u6458\u8981\u3011\u00a0\u4f60\u505a\u73af\u80bd\u8bbe\u8ba1\u65f6\u5361\u5728\u4e24\u5934：\u7ed3\u6784\u9884\u6d4b\u6ca1\u8d81\u624b\u5de5\u5177，Rosetta KIC \u91c7\u4e00\u6b21\u9aa8\u67b6\u8981\u4e0a\u767e\u8ba1\u7b97\u5c0f\u65f6；\u4ece\u5934\u8bbe\u8ba1\u9760\u8fd0\u6c14\u3002\u8fd9\u7bc7\u7ed9\u4f60 AfCycDesign \u7684\u62c6\u89e3\u90e8\u7f72\u5b9e\u6d4b：\u5b83\u4e0d\u91cd\u8bad\u6743\u91cd，\u53ea\u628a AlphaFold2 \u7684\u4f4d\u7f6e\u7f16\u7801\u6362\u6210\u73af\u72b6\u504f\u79fb\u77e9\u9635，\u5c31\u80fd\u9884\u6d4b\u73af\u80bd\u7ed3\u6784&#xff\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.wsisp.com\/helps\/109293.html\" \/>\n<meta property=\"og:site_name\" content=\"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\" \/>\n<meta property=\"article:published_time\" content=\"2026-09-23T13:17:03+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/09\/20260923131701-6ab3d14d92b02.png\" \/>\n<meta name=\"author\" content=\"admin\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"\u4f5c\u8005\" \/>\n\t<meta name=\"twitter:data1\" content=\"admin\" \/>\n\t<meta name=\"twitter:label2\" content=\"\u9884\u8ba1\u9605\u8bfb\u65f6\u95f4\" \/>\n\t<meta name=\"twitter:data2\" content=\"4 \u5206\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/109293.html\",\"url\":\"https:\/\/www.wsisp.com\/helps\/109293.html\",\"name\":\"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\",\"isPartOf\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/#website\"},\"datePublished\":\"2026-09-23T13:17:03+00:00\",\"dateModified\":\"2026-09-23T13:17:03+00:00\",\"author\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41\"},\"breadcrumb\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/109293.html#breadcrumb\"},\"inLanguage\":\"zh-Hans\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.wsisp.com\/helps\/109293.html\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/109293.html#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.wsisp.com\/helps\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#website\",\"url\":\"https:\/\/www.wsisp.com\/helps\/\",\"name\":\"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\",\"description\":\"\u9999\u6e2f\u670d\u52a1\u5668_\u9999\u6e2f\u4e91\u670d\u52a1\u5668\u8d44\u8baf_\u670d\u52a1\u5668\u5e2e\u52a9\u6587\u6863_\u670d\u52a1\u5668\u6559\u7a0b\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.wsisp.com\/helps\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"zh-Hans\"},{\"@type\":\"Person\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41\",\"name\":\"admin\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"zh-Hans\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery\",\"contentUrl\":\"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery\",\"caption\":\"admin\"},\"sameAs\":[\"http:\/\/wp.wsisp.com\"],\"url\":\"https:\/\/www.wsisp.com\/helps\/author\/admin\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.wsisp.com\/helps\/109293.html","og_locale":"zh_CN","og_type":"article","og_title":"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","og_description":"\u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f\u00a0\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u548c\u65b9\u6cd5\u5b9e\u8df5\u00a0\u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u4e0e\u5b9e\u6218\u65b9\u6cd5，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u3010\u6458\u8981\u3011\u00a0\u4f60\u505a\u73af\u80bd\u8bbe\u8ba1\u65f6\u5361\u5728\u4e24\u5934：\u7ed3\u6784\u9884\u6d4b\u6ca1\u8d81\u624b\u5de5\u5177，Rosetta KIC \u91c7\u4e00\u6b21\u9aa8\u67b6\u8981\u4e0a\u767e\u8ba1\u7b97\u5c0f\u65f6；\u4ece\u5934\u8bbe\u8ba1\u9760\u8fd0\u6c14\u3002\u8fd9\u7bc7\u7ed9\u4f60 AfCycDesign \u7684\u62c6\u89e3\u90e8\u7f72\u5b9e\u6d4b：\u5b83\u4e0d\u91cd\u8bad\u6743\u91cd，\u53ea\u628a AlphaFold2 \u7684\u4f4d\u7f6e\u7f16\u7801\u6362\u6210\u73af\u72b6\u504f\u79fb\u77e9\u9635，\u5c31\u80fd\u9884\u6d4b\u73af\u80bd\u7ed3\u6784&#xff","og_url":"https:\/\/www.wsisp.com\/helps\/109293.html","og_site_name":"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","article_published_time":"2026-09-23T13:17:03+00:00","og_image":[{"url":"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/09\/20260923131701-6ab3d14d92b02.png"}],"author":"admin","twitter_card":"summary_large_image","twitter_misc":{"\u4f5c\u8005":"admin","\u9884\u8ba1\u9605\u8bfb\u65f6\u95f4":"4 \u5206"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/www.wsisp.com\/helps\/109293.html","url":"https:\/\/www.wsisp.com\/helps\/109293.html","name":"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","isPartOf":{"@id":"https:\/\/www.wsisp.com\/helps\/#website"},"datePublished":"2026-09-23T13:17:03+00:00","dateModified":"2026-09-23T13:17:03+00:00","author":{"@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41"},"breadcrumb":{"@id":"https:\/\/www.wsisp.com\/helps\/109293.html#breadcrumb"},"inLanguage":"zh-Hans","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.wsisp.com\/helps\/109293.html"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/www.wsisp.com\/helps\/109293.html#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"\u9996\u9875","item":"https:\/\/www.wsisp.com\/helps"},{"@type":"ListItem","position":2,"name":"AfCycDesign\uff1a\u7ed9 AlphaFold2 \u6362\u5f20\u201c\u73af\u72b6\u5ea7\u4f4d\u8868\u201c\uff0c\u73af\u80bd\u9884\u6d4b\/\u91cd\u8bbe\u8ba1\/\u4ece\u5934\u8bbe\u8ba1\u4e00\u6b21\u8dd1\u901a\uff08\u672c\u5730\u90e8\u7f72\u5b9e\u6d4b\uff09"}]},{"@type":"WebSite","@id":"https:\/\/www.wsisp.com\/helps\/#website","url":"https:\/\/www.wsisp.com\/helps\/","name":"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","description":"\u9999\u6e2f\u670d\u52a1\u5668_\u9999\u6e2f\u4e91\u670d\u52a1\u5668\u8d44\u8baf_\u670d\u52a1\u5668\u5e2e\u52a9\u6587\u6863_\u670d\u52a1\u5668\u6559\u7a0b","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.wsisp.com\/helps\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"zh-Hans"},{"@type":"Person","@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41","name":"admin","image":{"@type":"ImageObject","inLanguage":"zh-Hans","@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/image\/","url":"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery","contentUrl":"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery","caption":"admin"},"sameAs":["http:\/\/wp.wsisp.com"],"url":"https:\/\/www.wsisp.com\/helps\/author\/admin"}]}},"_links":{"self":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts\/109293","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/comments?post=109293"}],"version-history":[{"count":0,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts\/109293\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/media\/109290"}],"wp:attachment":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/media?parent=109293"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/categories?post=109293"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/tags?post=109293"},{"taxonomy":"topic","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/topic?post=109293"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}