{"id":53294,"date":"2024-10-31T22:01:31","date_gmt":"2024-10-31T14:01:31","guid":{"rendered":"https:\/\/swarma.org\/?p=53294"},"modified":"2024-10-31T22:01:31","modified_gmt":"2024-10-31T14:01:31","slug":"%e5%89%8d%e6%b2%bf%e8%bf%9b%e5%b1%95%ef%bc%9a%e9%80%9a%e8%bf%87%e5%b1%82%e6%ac%a1%e7%bb%93%e6%9e%84%e4%bf%a1%e6%81%af%e5%92%8c%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e6%a8%a1%e6%8b%9f%e5%8f%91","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=53294","title":{"rendered":"\u524d\u6cbf\u8fdb\u5c55\uff1a\u901a\u8fc7\u5c42\u6b21\u7ed3\u6784\u4fe1\u606f\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53d1\u73b0\u9ad8\u6d3b\u6027\u80bd"},"content":{"rendered":"
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2024\u5e7410\u670828\u65e5\uff0cJournal of Chemical Information and Modeling<\/em>\u53d1\u8868\u8bba\u6587\u300aDiscovery of Highly Bioactive Peptides through Hierarchical Structural Information and Molecular Dynamics Simulations\u300b\uff0c\u4ecb\u7ecd\u4e86PepHiRe\u65b9\u6cd5\u53ca\u5176\u9488\u5bf9\u764c\u75c7\u76f8\u5173\u86cb\u767dMCL-1\uff0c\u6210\u529f\u8bbe\u8ba1\u4e86\u5168\u65b0\u7684\u9ad8\u6d3b\u6027\u591a\u80bd\u836f\u7269\u3002\u300cAI by Complexity<\/a>\u300d\u8bfb\u4e66\u4f1a\u53d1\u8d77\u4eba\uff0c\u5317\u4eac\u5e08\u8303\u5927\u5b66\u6587\u7406\u5b66\u9662\u7cfb\u7edf\u79d1\u5b66\u7cfb\u3001\u590d\u6742\u7cfb\u7edf\u56fd\u9645\u79d1\u5b66\u4e2d\u5fc3\u526f\u7814\u7a76\u5458\u5218\u5b87\u4e3a\u8bba\u6587\u901a\u8baf\u4f5c\u8005\u3002<\/span><\/strong>\u4ee5\u4e0b\u662f\u8bba\u6587\u5171\u540c\u7b2c\u4e00\u4f5c\u8005\u5f6d\u7490\u5bf9\u6587\u7ae0\u7684\u89e3\u8bfb\u3002<\/span><\/strong><\/section>\n<\/section>\n
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\u8bba\u6587\u9898\u76ee\uff1aDiscovery of Highly Bioactive Peptides through Hierarchical Structural Information and Molecular Dynamics Simulations<\/span><\/section>\n
\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/doi.org\/10.1021\/acs.jcim.4c01006<\/span><\/section>\n
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1. \u5982\u4f55\u4ece\u6d77\u91cf\u7684\u53ef\u80fd\u7ec4\u5408\u4e2d\u53d1\u73b0\u9ad8\u6548\u3001\u7279\u5f02\u6027\u5f3a\u7684\u591a\u80bd\u836f\u7269\uff1f<\/span><\/strong><\/p>\n

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\u5728\u81ea\u7136\u754c\u4e2d\uff0c\u590d\u6742\u4e8b\u7269\u7684\u8fdb\u5316\u901a\u5e38\u4f1a\u4f9d\u8d56\u4e8e\u5df2\u6709\u7684\u57fa\u7840\u8fdb\u884c\u201c\u4fee\u4fee\u8865\u8865\u201d\uff0c\u800c\u4e0d\u662f\u4ece\u96f6\u5f00\u59cb\u3002\u590d\u6742\u7684\u5668\u5b98\u3001\u5206\u5b50\u6216\u529f\u80fd\u5927\u591a\u662f\u5728\u5df2\u6709\u7ed3\u6784\u4e0a\u4e0d\u65ad\u4f18\u5316\u4e0e\u8c03\u6574<\/span>[1]<\/span><\/sup><\/span>\u3002\u57fa\u4e8e\u8fd9\u4e00\u89c2\u5bdf\uff0c\u6211\u4eec\u63d0\u51fa\u4e86PepHiRe<\/strong>\uff0c\u7ed3\u5408\u201c\u7b97\u6cd5\u4fe1\u606f\u8bba<\/strong>\u201d\u4e2d\u7684”\u68af\u5f84(Ladderpath)<\/strong>\u201d\u65b9\u6cd5\uff0c\u7cfb\u7edf\u6027\u5730\u8bbe\u8ba1\u548c\u4f18\u5316\u591a\u80bd\u836f\u7269\u3002PepHiRe\u5c31\u50cf\u662f\u5728\u5df2\u6709\u7684\u591a\u80bd\u5e8f\u5217\u4e2d\u5bfb\u627e\u5173\u952e\u7684\u201c\u62fc\u56fe\u201d\uff0c\u7136\u540e\u901a\u8fc7\u91cd\u7ec4\u8fd9\u4e9b\u6709\u7528\u7684\u7247\u6bb5\uff0c\u751f\u6210\u65b0\u7684\u591a\u80bd\u836f\u7269\uff0c\u518d\u901a\u8fc7\u4e00\u4e9b\u865a\u62df\u7b5b\u9009\u7684\u5de5\u5177\u5e2e\u52a9\u6211\u4eec\u9a8c\u8bc1\u751f\u6210\u7684\u591a\u80bd\u5e8f\u5217\u7684\u6709\u6548\u6027\u3002<\/span><\/section>\n

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\u4e3a\u4ec0\u4e48\u662f\u68af\u5f84\uff08Ladderpath\uff09\uff1f<\/span><\/strong><\/span><\/h4>\n

<\/span><\/section>\n
\u68af\u5f84\u65b9\u6cd5\u57fa\u4e8e\u7b97\u6cd5\u4fe1\u606f\u8bba<\/strong>\u7684\u6838\u5fc3\u7406\u5ff5\uff1a\u4efb\u4f55\u590d\u6742\u7cfb\u7edf\u90fd\u53ef\u4ee5\u901a\u8fc7\u627e\u5230\u5176\u4e2d\u91cd\u590d\u7684\u90e8\u5206\u8fdb\u884c\u7b80\u5316\u548c\u4f18\u5316\u3002\u5c31\u50cf\u81ea\u7136\u8fdb\u5316\u4e0d\u662f\u4ece\u5934\u5f00\u59cb\uff0c\u800c\u662f\u901a\u8fc7\u91cd\u590d\u548c\u8c03\u6574\u5df2\u6709\u7684\u7247\u6bb5\u6765\u6784\u5efa\u65b0\u7684\u7ed3\u6784\uff0c\u591a\u80bd\u5e8f\u5217\u4e5f\u662f\u7531\u4e00\u4e9b\u5173\u952e\u7247\u6bb5\u53cd\u590d\u7ec4\u5408\u800c\u6210\u7684<\/span>[2]<\/span><\/sup>\u3002\u901a\u8fc7\u68af\u5f84\u65b9\u6cd5\uff0c\u53ef\u4ee5\u8bc6\u522b\u8fd9\u4e9b\u5173\u952e\u7684\u7247\u6bb5\u53ca\u5176\u5c42\u6b21\u5173\u7cfb\u3002\u5c31\u50cf\u642d\u5efa\u79ef\u6728\u4e00\u6837\uff0c\u4f7f\u5f97\u53ef\u4ee5\u4e0d\u4ece\u96f6\u5f00\u59cb\u6784\u9020\u591a\u80bd\uff0c\u800c\u662f\u57fa\u4e8e\u5df2\u77e5\u7684\u6709\u6548\u7247\u6bb5\u8fdb\u884c\u7ec4\u5408\u548c\u4f18\u5316\uff0c\u751f\u6210\u66f4\u52a0\u4f18\u5316\u7684\u591a\u80bd\u836f\u7269\u3002<\/span><\/section>\n

<\/span><\/section>\n
<\/section>\n

\u901a\u8fc7\u68af\u5f84\u65b9\u6cd5\u89e3\u6784BH3\u80bd<\/span><\/h4>\n


<\/span><\/h4>\n

PepHiRe\u7684\u67b6\u6784<\/span><\/strong><\/span><\/h4>\n

<\/span><\/section>\n
PepHiRe\u5229\u7528\u8fd9\u4e00\u601d\u60f3\uff0c\u4ece8\u79cd\u5df2\u77e5\u7684BH3\u80bd<\/strong>\u5e8f\u5217\u4e2d\u63d0\u53d6\u51fa\u7ed3\u6784\u4fe1\u606f\uff0c\u8f85\u52a9\u751f\u6210\u5168\u65b0\u7684\u591a\u80bd\u836f\u7269\uff0c\u8fdb\u800c\u9776\u5411\u6291\u5236\u4e0e\u764c\u75c7\u5bc6\u5207\u76f8\u5173\u7684MCL-1\u86cb\u767d\u3002MCL-1\u86cb\u767d\u901a\u8fc7\u963b\u6b62\u7ec6\u80de\u51cb\u4ea1\uff0c\u5e2e\u52a9\u764c\u7ec6\u80de\u201c\u9003\u8131\u201d\u6b7b\u4ea1\uff0c\u800c\u6211\u4eec\u8bbe\u8ba1\u7684\u591a\u80bd\u836f\u7269\u5219\u53ef\u4ee5\u6a21\u4effBH3\u80bd\u7684\u529f\u80fd\uff0c\u6253\u7834\u8fd9\u79cd\u6291\u5236\uff0c\u4ece\u800c\u4fc3\u8fdb\u764c\u7ec6\u80de\u6b7b\u4ea1\uff0c\u51cf\u7f13\u75c5\u75db\u3002<\/span><\/section>\n

<\/span><\/section>\n

PepHiRe\u7684\u5de5\u4f5c\u6d41\u7a0b\u53ef\u4ee5\u5206\u4e3a\u4e09\u4e2a\u4e3b\u8981\u6b65\u9aa4\uff1a<\/span><\/p>\n

\u2460 \u751f\u6210\u65b0\u80bd\u5e8f\u5217<\/strong>\uff1a\u5229\u7528\u68af\u5f84\u65b9\u6cd5\u4ece8\u79cd\u5df2\u77e5\u7684\u9ad8\u6548BH3\u80bd\u5e8f\u5217\u4e2d\u63d0\u53d6\u7ed3\u6784\u4fe1\u606f\uff0c\u751f\u6210\u4e00\u7cfb\u5217\u65b0\u7684\u591a\u80bd\u5019\u9009\u5e8f\u5217\u3002\u8fd9\u4e9b\u65b0\u751f\u6210\u7684\u591a\u80bd\u5e8f\u5217\u90fd\u5177\u6709\u6f5c\u5728\u7684\u4e0eMCL-1\u7ed3\u5408\u80fd\u529b\u3002<\/span><\/p>\n

\u2461 \u7b5b\u9009\u591a\u80bd<\/strong>\uff1a\u901a\u8fc7\u9884\u6d4b\u8fd9\u4e9b\u591a\u80bd\u7684\u87ba\u65cb\u7ed3\u6784\u6f5c\u529b<\/span>\uff08\u5373\u5b83\u4eec\u80fd\u5426\u5f62\u6210\u03b1\u87ba\u65cb\uff09<\/span>\uff0c\u4e0e\u76ee\u6807\u86cb\u767d\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\u6765\u7b5b\u9009\u51fa\u8868\u73b0\u6700\u4f73\u7684\u591a\u80bd\u3002\u901a\u8fc7\u8fd9\u4e00\u8fc7\u7a0b\uff0c\u6211\u4eec\u80fd\u591f\u9009\u51fa\u4e0eMCL-1\u7ed3\u5408\u6700\u7d27\u5bc6\u7684\u591a\u80bd\u3002<\/span><\/p>\n

\u2462 \u4f18\u5316\u4e0e\u8fed\u4ee3<\/strong>\uff1a\u7b5b\u9009\u51fa\u7684\u6700\u4f18\u591a\u80bd\u4f1a\u88ab\u52a0\u5165\u5230\u539f\u59cb\u7684\u591a\u80bd\u5e93\u4e2d\uff0c\u5f62\u6210\u4e00\u4e2a\u6269\u5c55\u7248\u7684\u591a\u80bd\u5e93\uff0c\u4f9b\u4e0b\u4e00\u8f6e\u751f\u6210\u548c\u7b5b\u9009\u4f7f\u7528\u3002\u8fd9\u4e2a\u8fc7\u7a0b\u4f1a\u4e0d\u65ad\u91cd\u590d\uff0c\u4ee5\u786e\u4fdd\u6700\u7ec8\u751f\u6210\u7684\u591a\u80bd\u5177\u5907\u9ad8\u5ea6\u7684\u751f\u7269\u6d3b\u6027\u548c\u9776\u5411\u6548\u679c\u3002<\/span><\/section>\n

<\/section>\n

<\/p>\n

PepHiRe \u7684\u67b6\u6784\uff0c\u5305\u62ec\u4e86\u2460\u591a\u80bd\u751f\u6210\u3001\u2461\u591a\u80bd\u7b5b\u9009\u548c\u2462\u653e\u56de\u8fed\u4ee3<\/span><\/section>\n


<\/span><\/strong><\/span><\/h4>\n

\u57fa\u4e8e\u68af\u5f84\u65b9\u6cd5\u751f\u6210\u65b0\u80bd<\/span><\/strong><\/span><\/h4>\n

<\/span><\/section>\n
\u6211\u4eec\u53ef\u4ee5\u5c06\u68af\u5f84\u65b9\u6cd5\u60f3\u8c61\u6210\u4e00\u4e2a\u201c\u62fc\u56fe\u201d\u8fc7\u7a0b\uff0c\u5b83\u4ece\u5df2\u77e5\u7684\u591a\u80bd\u5e8f\u5217\u4e2d\u63d0\u53d6\u51fa\u6709\u7528\u7684\u7247\u6bb5\uff0c\u79f0\u4e3a\u201c\u68af\u5143(ladderon)<\/strong>\u201d\uff0c\u5e76\u5c06\u5b83\u4eec\u91cd\u65b0\u7ec4\u5408\u6210\u65b0\u7684\u591a\u80bd\u5e8f\u5217\u3002<\/span><\/section>\n

<\/span><\/section>\n
\u9996\u5148\uff0c\u751f\u6210\u4e00\u4e2a\u201c\u68af\u56fe(laddergraph)<\/strong>\u201d\uff0c\u5c55\u793a\u54ea\u4e9b\u7247\u6bb5\u5728\u539f\u59cb\u5e8f\u5217\u4e2d\u53cd\u590d\u51fa\u73b0\u3002\u6bcf\u4e2a\u7247\u6bb5\u7684\u6743\u91cd\u7531\u5176\u957f\u5ea6\u548c\u51fa\u73b0\u9891\u7387<\/strong>\u51b3\u5b9a\uff0c\u6743\u91cd\u8d8a\u5927\uff0c\u8d8a\u6709\u53ef\u80fd\u88ab\u4f18\u5148\u9009\u4e2d\u3002\u7136\u540e\uff0c\u6211\u4eec\u521d\u59cb\u5316\u4e00\u4e2a\u7a7a\u7684\u591a\u80bd\u5e8f\u5217\uff0c\u4f7f\u7528”\u8f6e\u76d8\u8d4c”\u7684\u65b9\u5f0f\uff0c\u6839\u636e\u8fd9\u4e9b\u7247\u6bb5\u7684\u6743\u91cd\uff0c\u9010\u4e00\u5c06\u5b83\u4eec\u653e\u5165\u5408\u9002\u7684\u4f4d\u7f6e\u3002<\/span><\/section>\n

<\/span><\/section>\n
\u4e00\u4e2a\u5173\u952e\u70b9\u662f\uff0c\u5982\u679c\u9009\u4e2d\u4e00\u4e2a\u8f83\u5927\u7684\u7247\u6bb5\uff0c\u4f1a\u5c06\u5176\u653e\u7f6e\u5728\u4ecd\u6709\u7a7a\u4f4d\u7684\u4f4d\u7f6e\uff0c\u8be5\u7247\u6bb5\u4f1a\u5b8c\u5168\u8986\u76d6\u8fd9\u4e9b\u4f4d\u7f6e\u4e2d\u7684\u7247\u6bb5 <\/span>(\u5982\u4e0b\u56fe\u4e2dABDCD\u8986\u76d6\u4e86DCD)<\/span>\uff1b\u4f46\u5982\u679c\u6307\u5b9a\u7684\u4f4d\u7f6e\u5df2\u7ecf\u5b8c\u5168\u88ab\u5360\u7528\uff0c\u5219\u8df3\u8fc7\u8be5\u7247\u6bb5\u3002\u8fd9\u4e00\u64cd\u4f5c\u786e\u4fdd\u4e86\u5e8f\u5217\u4e2d\u8f83\u9ad8\u5c42\u6b21\u7684\u68af\u5143<\/span>\uff08ladderon\uff09<\/span>\u5177\u6709\u66f4\u91cd\u8981\u7684\u610f\u4e49\u3002\u901a\u8fc7\u8fd9\u79cd\u201c\u62fc\u56fe\u201d\u8fc7\u7a0b\uff0c\u6211\u4eec\u4e0d\u4ec5\u80fd\u591f\u9ad8\u6548\u751f\u6210\u65b0\u80bd\u5e8f\u5217\uff0c\u8fd8\u80fd\u591f\u786e\u4fdd\u5173\u952e\u7684\u529f\u80fd\u7247\u6bb5\u88ab\u4fdd\u7559\u4e0b\u6765\u3002<\/span><\/section>\n

<\/span><\/section>\n
<\/section>\n

\u57fa\u4e8e\u68af\u5f84\u65b9\u6cd5\u751f\u6210\u65b0\u80bd\u7684\u6b65\u9aa4<\/span><\/h3>\n

<\/span><\/section>\n
\u865a\u62df\u5bf9\u63a5\u7b5b\u9009\u4e0e\u8fed\u4ee3\u4f18\u5316<\/span><\/strong><\/span><\/section>\n

<\/span><\/section>\n
\u751f\u6210\u4e86\u5927\u91cf\u591a\u80bd\u5e8f\u5217\u540e\uff0c\u9700\u8981\u627e\u5230\u6700\u6709\u6f5c\u529b\u7684\u591a\u80bd\u6765\u7ee7\u7eed\u4f18\u5316\u3002\u9996\u5148\uff0c\u5229\u7528PsiPred\u5de5\u5177\u9884\u6d4b\u8fd9\u4e9b\u591a\u80bd\u7684\u87ba\u65cb\u7ed3\u6784\uff0c\u56e0\u4e3a\u5728\u4e0eMCL-1\u7684\u7ed3\u5408\u4e2d\u87ba\u65cb\u6027\u8d77\u7740\u91cd\u8981\u4f5c\u7528\u3002\u968f\u540e\uff0c\u6311\u9009\u51fa\u87ba\u65cb\u6027\u6700\u597d\u7684\u80bd\uff0c\u5e76\u901a\u8fc7MODPEP\u751f\u6210\u5b83\u4eec\u7684\u4e09\u7ef4\u7ed3\u6784\uff0c\u518d\u4f7f\u7528HDock\u8fdb\u884c\u86cb\u767d\u5bf9\u63a5\u5206\u6790\u3002HDock\u80fd\u591f\u5feb\u901f\u9ad8\u6548\u8bc4\u4f30\u591a\u80bd\u4e0eMCL-1\u7684\u7ed3\u5408\u6548\u679c\u3002<\/span><\/section>\n

<\/span><\/section>\n
\u5f53\u9009\u51fa\u8868\u73b0\u6700\u597d\u7684\u591a\u80bd\uff0c\u4f1a\u5c06\u5176\u52a0\u5165\u539f\u59cb\u591a\u80bd\u5e93\uff0c\u5f62\u6210\u4e00\u4e2a\u6269\u5c55\u7248\u7684\u591a\u80bd\u5e93\uff0c\u7528\u4e8e\u4e0b\u4e00\u8f6e\u751f\u6210\u548c\u7b5b\u9009\u3002\u968f\u7740\u6bcf\u6b21\u8fed\u4ee3\uff0c\u591a\u80bd\u7684\u87ba\u65cb\u7ed3\u6784\u9010\u6e10\u589e\u5f3a\uff0c\u5bf9MCL-1\u7684\u7ed3\u5408\u80fd\u529b\u4e5f\u5728\u9010\u6e10\u63d0\u5347\u5982\u4e0b\u56fe\u3002\u6700\u7ec8\uff0c\u7ecf\u8fc7\u51e0\u8f6e\u4f18\u5316\uff0c\u6211\u4eec\u6210\u529f\u7b5b\u9009\u51fa\u4e86\u4e0eMCL-1\u7ed3\u5408\u66f4\u7d27\u5bc6\u3001\u87ba\u65cb\u6027\u66f4\u5f3a\u7684\u591a\u80bd\u5e8f\u5217\u3002<\/span><\/section>\n

<\/span><\/section>\n
<\/section>\n

\u968f\u7740\u8fed\u4ee3\uff0c\u8bbe\u8ba1\u7684\u591a\u80bd\u6027\u80fd\u63d0\u5347<\/span><\/h3>\n

<\/span><\/section>\n
BH3\u6837\u80bd\u4e0eMCL-1\u7ed3\u5408\u7684MD\u6a21\u62df<\/span><\/strong><\/span><\/section>\n

<\/span><\/section>\n
\u4e3a\u4e86\u66f4\u597d\u5730\u4e86\u89e3\u751f\u6210\u591a\u80bd\u4e0eMCL-1\u7684\u7ed3\u5408\u7684\u7a33\u5b9a\u6027\uff0c\u6211\u4eec\u4ecePepHiRe\u751f\u6210\u7684\u591a\u80bd\u4e2d\u6311\u9009\u4e8650\u6761\u8868\u73b0\u6700\u597d\u7684\u591a\u80bd\u8fdb\u884c\u5206\u5b50\u52a8\u529b\u5b66<\/span>\uff08MD\uff09<\/span>\u6a21\u62df\u3002\u6bcf\u6761\u591a\u80bd\u4f1a\u5206\u522b\u4e0e5\u4e2a\u4e0d\u540c\u7ed3\u6784\u7684MCL-1\u86cb\u767d\u5bf9\u63a5\uff0c\u5e76\u8fdb\u884c\u4e8650ns\u7684\u6a21\u62df\uff0c\u4ee5\u786e\u4fdd\u5b83\u4eec\u7684\u7ed3\u5408\u5728\u4e0d\u540c\u6761\u4ef6\u4e0b\u90fd\u8db3\u591f\u7a33\u5b9a\u3002<\/span><\/section>\n

<\/span><\/section>\n
\u7ed3\u679c\u8868\u660e\uff0c\u5927\u591a\u6570\u591a\u80bd\u7684\u7ed3\u5408\u7ed3\u6784\u5728\u6a21\u62df\u8fc7\u7a0b\u4e2d\u8fbe\u5230\u4e86\u7a33\u5b9a\u72b6\u6001\u3002\u968f\u540e\uff0c\u6211\u4eec\u4f7f\u7528MM\/GBSA\u65b9\u6cd5\u8ba1\u7b97\u4e86\u8fd9\u4e9b\u80bd\u7684\u7ed3\u5408\u81ea\u7531\u80fd\uff0c\u524d10\u540d\u591a\u80bd\u7684\u7ed3\u5408\u529b\u8868\u73b0\u5c24\u4e3a\u7a81\u51fa\uff0c\u8bf4\u660e\u5b83\u4eec\u4e0eMCL-1\u7684\u7ed3\u5408\u975e\u5e38\u7d27\u5bc6\u3002<\/span><\/section>\n

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\u4e4b\u540e\u5bf9\u7ed3\u5408\u6700\u597d\u768410\u6761\u80bd\u8fdb\u884c\u4e86\u8fdb\u4e00\u6b65\u7684\u7ed3\u6784\u6a21\u62df\uff0c\u53d1\u73b0\u8fd9\u4e9b\u591a\u80bd\u5728\u6c34\u4e2d\u4f9d\u7136\u4fdd\u6301\u8f83\u9ad8\u7684\u87ba\u65cb\u6027\u3002\u8fd9\u79cd\u87ba\u65cb\u7ed3\u6784\u4e0eMCL-1\u7684\u7ed3\u5408\u69fd\u975e\u5e38\u5951\u5408\uff0c\u8fdb\u4e00\u6b65\u8bf4\u660e\u4e86\u5b83\u4eec\u7684\u6291\u5236\u4f5c\u7528\u3002\u6709\u8da3\u7684\u662f\uff0c\u8fd9\u4e9b\u591a\u80bd\u5c55\u73b0\u4e86\u5178\u578b\u7684\u201c\u758f\u6c34-\u4eb2\u6c34\u201d\u53cc\u9762\u7ed3\u6784\uff0c\u5f88\u597d\u7684\u6a21\u62df\u4e86\u5929\u7136BH3\u86cb\u767d\u4e0eMCL-1\u7684\u7ed3\u5408\u65b9\u5f0f\uff0c\u8bc1\u5b9e\u4e86\u5b83\u4eec\u5728\u8c03\u63a7MCL-1\u51cb\u4ea1\u901a\u8def\u4e2d\u7684\u6f5c\u529b\u3002<\/span><\/section>\n

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\u901a\u8fc7\u6a21\u62df\u7b5b\u9009\u9776\u5411MCL-1\u7684BH3\u6837\u80bd<\/span><\/section>\n

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BH3\u6837\u80bd\u7684\u751f\u7269\u6d3b\u6027\u9a8c\u8bc1<\/span><\/strong><\/span><\/h3>\n

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\u4e3a\u4e86\u9a8c\u8bc1\u7b5b\u9009\u51fa\u7684BH3\u6837\u80bd\u7684\u5b9e\u9645\u6548\u679c\uff0c\u6211\u4eec\u5408\u6210\u4e86\u4e94\u6761\u5728MD\u6a21\u62df\u4e2d\u8868\u73b0\u6700\u597d\u7684\u80bd<\/span>\uff08p3\u3001p8\u3001p9\u3001p16\u548cp26\uff09<\/span>\uff0c\u5e76\u8fdb\u884c\u4e86\u771f\u5b9e\u7684\u751f\u7269\u5b9e\u9a8c\u3002\u901a\u8fc7\u8367\u5149\u504f\u632f<\/span>\uff08FP\uff09<\/span>\u5b9e\u9a8c\uff0c\u8fd9\u4e9b\u80bd\u5c55\u793a\u4e86\u5f3a\u6548\u7684MCL-1\u6291\u5236\u4f5c\u7528\uff0cIC50\u503c<\/strong><\/span>\uff08\u5373\u534a\u6570\u6291\u5236\u6d53\u5ea6\uff09<\/span>\u572828.13\u5230167.42 nM\u4e4b\u95f4\u3002\u7279\u522b\u662f\u5176\u4e2d\u7684\u4e09\u6761\u591a\u80bd<\/span>\uff08p3\u3001p8\u3001p16\uff09<\/span>\u7684\u6291\u5236\u6548\u679c\u751a\u81f3\u4f18\u4e8e\u5929\u7136\u7684Bim BH3\u80bd<\/span>\uff08117.11 nM\uff09<\/span>\u3002\u8fd9\u4e9b\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0cPepHiRe\u8bbe\u8ba1\u7684\u591a\u80bd\u4e0d\u4ec5\u5728\u6a21\u62df\u4e2d\u8868\u73b0\u4f18\u5f02\uff0c\u5728\u771f\u5b9e\u751f\u7269\u5b9e\u9a8c\u4e2d\u4e5f\u5c55\u793a\u51fa\u4e86\u5f3a\u5927\u7684\u6291\u5236\u6f5c\u529b\uff0c\u8bc1\u660e\u4e86\u5b83\u4eec\u4f5c\u4e3aMCL-1\u6291\u5236\u5242\u7684\u6709\u6548\u6027\u3002<\/span><\/section>\n

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BH3\u6837\u80bd\u7684\u751f\u7269\u6d3b\u6027<\/span><\/section>\n


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\u4e09\u3001\u4f7f\u7528PepHiRe\u8bbe\u8ba1\u6297\u83cc\u80bd<\/strong><\/span><\/strong><\/strong><\/p>\n<\/section>\n

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\u4e3a\u4e86\u5c55\u793aPepHiRe\u7684\u5e7f\u6cdb\u5e94\u7528\uff0c\u6211\u4eec\u8fd8\u5c06\u5176\u7528\u4e8e\u8bbe\u8ba1Magainin\u6297\u83cc\u80bd\u3002Magainin\u662f\u4e00\u79cd\u80fd\u591f\u7834\u574f\u7ec6\u80de\u819c\u7684\u6297\u83cc\u80bd\u3002\u6211\u4eec\u4ece\u6570\u636e\u5e93\u4e2d\u6536\u96c6\u4e8695\u6761\u76f8\u5173\u5e8f\u5217\uff0c\u5e76\u901a\u8fc7PepHiRe\u751f\u6210\u4e861\u4e07\u6761\u65b0\u80bd\u3002\u4f7f\u7528PsiPred<\/strong>\u5de5\u5177\u7b5b\u9009\u51fa\u87ba\u65cb\u6027\u8d85\u8fc790%\u7684\u80bd\u540e\uff0c\u5229\u7528AMPlify<\/strong>\u6a21\u578b\u8fdb\u4e00\u6b65\u8bc4\u4f30\u5b83\u4eec\u7684\u6297\u83cc\u6548\u679c\uff0c\u6700\u7ec8\u751f\u6210\u4e86500\u6761\u5177\u6709\u589e\u5f3a\u6297\u83cc\u6d3b\u6027\u7684\u80bd\u3002<\/span><\/section>\n

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\u4e0e\u4f20\u7edf\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5<\/span>\uff08\u5982LSTM RNN\uff09<\/span>\u76f8\u6bd4\uff0cPepHiRe\u4e0d\u4ec5\u751f\u6210\u7684\u591a\u80bd\u5728\u87ba\u65cb\u6027\u548c\u6297\u83cc\u6d3b\u6027\u4e0a\u8868\u73b0\u5f97\u66f4\u597d<\/span>\uff08\u5982\u56fe\uff09<\/span>\uff0c\u800c\u4e14\u8ba1\u7b97\u8d44\u6e90\u9700\u6c42\u66f4\u5c11\uff0c\u901f\u5ea6\u66f4\u5feb\u3002PepHiRe\u53ea\u9700\u4e00\u4e2aCPU\uff0c\u800cLSTM RNN\u5219\u9700\u8981\u66f4\u5f3a\u7684GPU\u652f\u6301\u3002<\/span><\/section>\n

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\u5bf9\u6bd4PepHiRe\u548cLSTM RNN\u751f\u6210\u7684\u6297\u83cc\u80bd\u7279\u6027<\/span><\/section>\n

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PepHiRe\u4e0e\u7ecf\u5178\u65b9\u6cd5\u7684\u5bf9\u6bd4<\/strong><\/span><\/p>\n

\u5728\u5e7f\u9614\u7684\u591a\u80bd\u7a7a\u95f4\u4e2d\u5bfb\u627e\u6709\u6548\u5e8f\u5217\u662f\u4e00\u9879\u590d\u6742\u7684\u4efb\u52a1\uff0cPepHiRe<\/strong>\u901a\u8fc7\u7f29\u5c0f\u641c\u7d22\u8303\u56f4\uff0c\u63d0\u9ad8\u4e86\u6548\u7387\u3002\u4e3a\u9a8c\u8bc1\u5176\u6548\u679c\uff0c\u6211\u4eec\u4e5f\u5c06PepHiRe\u4e0e\u4e24\u79cd\u7ecf\u5178\u65b9\u6cd5\u8fdb\u884c\u4e86\u6bd4\u8f83\uff1a\u5355\u70b9\u7a81\u53d8\u6cd5<\/strong>\u548c\u9057\u4f20\u7b97\u6cd5(GA)<\/strong>\u3002<\/span><\/p>\n

\u5355\u70b9\u7a81\u53d8\u6cd5<\/strong>\u901a\u8fc7\u5bf9\u5df2\u6709\u591a\u80bd\u5e8f\u5217\u7684\u5355\u4e2a\u6c28\u57fa\u9178\u8fdb\u884c\u968f\u673a\u7a81\u53d8\u751f\u6210\u65b0\u591a\u80bd\u3002\u5bf9\u4e8e\u540c\u6837\u7684\u4efb\u52a1\uff0c\u4ece8\u6761\u5df2\u77e5BH3\u591a\u80bd\u5e8f\u5217\u5f00\u59cb\uff0c\u7ecf\u8fc7\u8fed\u4ee3\u751f\u6210\u65b0\u5e8f\u5217\uff0c\u540cPepHiRe<\/strong>\u4e00\u6837\u4e5f\u4f1a\u9009\u51fa\u5f97\u5206\u6700\u9ad8\u7684\u591a\u80bd\u52a0\u5165\u521d\u59cb\u5e93\u3002\u7ed3\u679c\u663e\u793a\u867d\u7136\u8bc4\u5206\u6709\u6240\u63d0\u5347\uff0c\u4f46\u65b0\u591a\u80bd\u7684\u87ba\u65cb\u7ed3\u6784\u5e76\u672a\u663e\u8457\u6539\u5584\uff0c\u4e14\u751f\u6210\u7684\u591a\u80bd\u4e0e\u539f\u59cb\u591a\u80bd\u975e\u5e38\u76f8\u4f3c\uff0c\u4ec5\u5728\u5c11\u6570\u4f4d\u7f6e\u53d1\u751f\u53d8\u5316\uff0c\u8bf4\u660e\u6b64\u65b9\u6cd5\u7684\u63a2\u7d22\u8303\u56f4\u6709\u9650\uff0c\u96be\u4ee5\u6709\u6548\u6269\u5c55\u5230\u66f4\u5e7f\u6cdb\u7684\u591a\u80bd\u7a7a\u95f4\u3002<\/span><\/p>\n

\u9057\u4f20\u7b97\u6cd5<\/strong>\u901a\u8fc7\u6a21\u62df\u751f\u7269\u8fdb\u5316\u751f\u6210\u65b0\u591a\u80bd\uff0c\u5177\u4f53\u64cd\u4f5c\u5305\u62ec\u4ea4\u53c9\u548c\u7a81\u53d8\uff0c\u751f\u6210\u5e76\u7b5b\u9009\u65b0\u5e8f\u5217\u3002\u4ece8\u6761\u5df2\u77e5BH3\u591a\u80bd\u5e8f\u5217\u5f00\u59cb\uff0c\u867d\u7136\u87ba\u65cb\u6027\u5728\u8fed\u4ee3\u8fc7\u7a0b\u4e2d\u9010\u6b65\u63d0\u9ad8\uff0c\u4f46\u5bf9\u63a5\u8bc4\u5206\u7684\u63d0\u5347\u5e76\u4e0d\u663e\u8457\uff0c\u8868\u73b0\u5b8c\u5168\u4e0d\u5982PepHiRe\u6216\u5355\u70b9\u7a81\u53d8\u6cd5\u3002\u867d\u7136\u751f\u6210\u7684\u591a\u80bd\u5e8f\u5217\u53ef\u80fd\u6bd4\u5355\u70b9\u7a81\u53d8\u6cd5\u66f4\u5177\u591a\u6837\u6027\uff0c\u4f46\u4e0ePepHiRe\u76f8\u6bd4\u4ecd\u663e\u4e0d\u8db3\u3002\u53e6\u5916\uff0c\u9057\u4f20\u7b97\u6cd5\u9700\u8981\u5bf9\u66f4\u591a\u7684\u591a\u80bd\u8fdb\u884c\u5bf9\u63a5\u8bc4\u5206\uff0c\u8fd0\u884c\u901f\u5ea6\u6bd4\u5176\u4ed6\u65b9\u6cd5\u6162\u4e86\u6570\u500d\u3002<\/span><\/p>\n<\/blockquote>\n


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PepHiRe\u662f\u4e00\u79cd\u57fa\u4e8e\u68af\u5f84\uff08Ladderpath\uff09\u65b9\u6cd5<\/strong>\u7684\u521b\u65b0\u5de5\u5177\uff0c\u80fd\u591f\u4ece\u5df2\u6709\u591a\u80bd\u5e8f\u5217\u4e2d\u63d0\u70bc\u5173\u952e\u4fe1\u606f\uff0c\u5e2e\u52a9\u6211\u4eec\u8bbe\u8ba1\u51fa\u529f\u80fd\u5f3a\u5927\u7684\u65b0\u578b\u591a\u80bd\u836f\u7269\u3002\u5b83\u901a\u8fc7\u6a21\u62df\u81ea\u7136\u8fdb\u5316\u7684\u8fc7\u7a0b\uff0c\u4ece\u73b0\u6709\u591a\u80bd\u4e2d\u63d0\u53d6\u51fa\u6700\u91cd\u8981\u7684\u90e8\u5206\uff0c\u91cd\u65b0\u7ec4\u5408\u4e3a\u5177\u6709\u751f\u7269\u6d3b\u6027\u7684\u5168\u65b0\u591a\u80bd\u3002\u4e0e\u4f9d\u8d56\u5927\u91cf\u6570\u636e\u7684\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u4e0d\u540c\uff0cPepHiRe\u5373\u4f7f\u5728\u6570\u636e\u6709\u9650\u7684\u60c5\u51b5\u4e0b\u4e5f\u80fd\u9ad8\u6548\u5de5\u4f5c\uff0c\u7279\u522b\u9002\u5408\u65e9\u671f\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u590d\u6742\u4efb\u52a1\u3002<\/span><\/section>\n

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\u672a\u6765\uff0cPepHiRe\u4e0d\u4ec5\u53ef\u4ee5\u7528\u4e8eMCL-1\u6291\u5236\u5242\u7684\u8bbe\u8ba1\uff0c\u8fd8\u53ef\u80fd\u6269\u5c55\u5230\u5176\u4ed6\u591a\u80bd\u548c\u86cb\u767d\u8d28\u9886\u57df\u3002\u901a\u8fc7\u4e0d\u65ad\u4f18\u5316\u548c\u6269\u5c55\uff0c\u6211\u4eec\u671f\u5f85\u8fd9\u79cd\u65b9\u6cd5\u80fd\u591f\u5728\u836f\u7269\u8bbe\u8ba1\u3001\u7ed3\u6784\u9884\u6d4b\u7b49\u9886\u57df\u53d1\u6325\u66f4\u5e7f\u6cdb\u7684\u4f5c\u7528\u3002<\/span><\/section>\n

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\u8fd9\u9879\u5de5\u4f5c\u662f\u57fa\u4e8e\u68af\u5f84\u65b9\u6cd5\u7684\u7b2c\u4e94\u7bc7\u7814\u7a76\u3002\u4e4b\u524d\u7684\u7814\u7a76\u5305\u62ec\uff1a<\/span><\/p>\n