{"id":29572,"date":"2021-10-28T21:01:46","date_gmt":"2021-10-28T13:01:46","guid":{"rendered":"https:\/\/swarma.org\/?p=29572"},"modified":"2021-10-28T21:01:46","modified_gmt":"2021-10-28T13:01:46","slug":"%e5%a6%82%e4%bd%95%e5%8f%91%e7%8e%b0%e4%b8%8d%e5%90%8c%e5%88%86%e5%ad%90%e7%bb%93%e6%9e%84%e4%b9%8b%e9%97%b4%e7%9a%84%e5%85%b3%e7%b3%bb%ef%bc%9f%e7%94%a8%e5%88%86%e5%ad%90%e6%a0%91","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=29572","title":{"rendered":"\u5982\u4f55\u53d1\u73b0\u4e0d\u540c\u5206\u5b50\u7ed3\u6784\u4e4b\u95f4\u7684\u5173\u7cfb\uff1f\u7528\u201c\u5206\u5b50\u6811\u201d\u63a2\u7d22\u5316\u5b66\u7a7a\u95f4"},"content":{"rendered":"
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2021\u5e749\u670824\u65e5\uff0cScience Advances <\/em>\u53d1\u8868\u8bba\u6587\u201c\u7528\u5206\u5b50\u6811\u63a2\u7d22\u5316\u5b66\u7a7a\u95f4\u201d\uff0c\u4ecb\u7ecd\u4e86\u5206\u5b50\u6811\u7406\u8bba\u53ca\u5176\u5e7f\u6cdb\u5e94\u7528\uff0c\u4ee5\u4e0b\u662f\u7b2c\u4e00\u4f5c\u8005\u5218\u5b87\u5bf9\u6587\u7ae0\u7684\u8be6\u7ec6\u89e3\u8bfb\u3002<\/strong><\/p>\n


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Exploring and mapping chemical space with molecular assembly trees<\/span><\/p>\n

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\u5316\u5b66\u7a7a\u95f4<\/span><\/strong>\uff08Chemical Space\uff09<\/span>\u662f\u4e00\u4e2a\u5047\u60f3\u7684\u201c\u7a7a\u95f4\u201d\u6982\u5ff5\uff0c\u5176\u4e2d\u653e\u7f6e\u7740\u6240\u6709\u53ef\u80fd<\/strong>\u5b58\u5728\u7684\u5206\u5b50\uff0c\u4efb\u4e00\u7279\u5b9a\u5206\u5b50\u5728\u5316\u5b66\u7a7a\u95f4\u4e2d\u90fd\u6709\u4e00\u4e2a\u7279\u5b9a\u7684\u4f4d\u7f6e\uff0c\u5c31\u50cf\u4e00\u5f20\u5de8\u5927\u7684\u5730\u56fe\u4e0a\u753b\u4e0a\u4e86\u6240\u6709\u7684\u57ce\u5e02\u3002\u4f4d\u7f6e\u8d8a\u63a5\u8fd1\u7684\u5206\u5b50\uff0c\u5176\u7279\u5f81\u3001\u6027\u8d28\u7b49\u4e5f\u5e94\u8be5\u8d8a\u63a5\u8fd1\u3002<\/strong><\/span><\/p>\n


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\u7136\u800c\uff0c\u5730\u7403\u4e0a\u7684\u751f\u547d<\/span>\uff08\u5305\u62ec\u4eba\u7c7b\u81ea\u5df1\uff09<\/span>\u6240\u4f7f\u7528\u7684\u5206\u5b50\u79cd\u7c7b\u53ea\u662f\u5316\u5b66\u7a7a\u95f4\u4e2d\u6781\u5c0f\u6781\u5c0f\u7684\u4e00\u90e8\u5206\uff0c\u5730\u7403\u4e0a\u6700\u7b80\u5355\u7684\u751f\u547d\u4f53\u53ea\u9700\u8981\u4e00\u4e24\u767e\u79cd<\/strong>\u4e0d\u540c\u7684\u5206\u5b50\u5c31\u80fd\u5b8c\u6210\u5176\u5168\u90e8\u529f\u80fd\u3002\u6240\u4ee5\u8fd9\u91cc\u9762\u81f3\u5c11\u6709\u4e24\u4e2a\u6709\u610f\u601d\u7684\u3001\u6709\u610f\u4e49\u7684\u95ee\u9898\uff1a<\/span><\/p>\n


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1. \u4e3a\u4ec0\u4e48\u751f\u547d\u53ea\u9009\u53d6\u4e86\u5982\u6b64\u4e4b\u5c11<\/strong>\u7684\u5206\u5b50\uff1f\u662f\u901a\u8fc7\u600e\u6837\u7684\u6807\u51c6\u3001\u673a\u5236\u9009\u53d6\u7684\uff1f<\/span><\/section>\n

2. \u5728\u73b0\u5b9e\u610f\u4e49\u4e0b\uff0c\u6211\u4eec\u5982\u4f55\u5728\u8fd9\u81f3\u5c111060<\/sup>\u4e2a\u5206\u5b50\u4e2d\u627e\u5230\u4e0e\u6211\u4eec\u81ea\u8eab\u7684\u751f\u547d\u6d3b\u52a8\u76f8\u5173\u7684\u5206\u5b50\uff0c\u7528\u4e8e\u6cbb\u7597\u75be\u75c5\u3001\u4fee\u590d\u635f\u4f24\u3001\u5ef6\u957f\u5bff\u547d\u7b49\uff1f<\/span><\/p>\n


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\u8981\u56de\u7b54\u8fd9\u4e24\u4e2a\u95ee\u9898\uff0c\u6211\u4eec\u5c31\u8981\u53bb\u63a2\u7d22\u5e7f\u88a4\u7684\u5316\u5b66\u7a7a\u95f4\uff0c\u800c\u6700\u65b0\u53d1\u5c55\u7684\u201c\u5206\u5b50\u6811\u201d<\/span>\uff08Molecular Assembly Tree\uff09<\/span>\u6982\u5ff5\u6709\u52a9\u4e8e\u8fd9\u79cd\u63a2\u7d22\u3002\u201c\u5206\u5b50\u6811\u201d\u662f\u4e00\u79cd\u5168\u65b0\u7684\u7ec4\u7ec7\u5316\u5b66\u7a7a\u95f4\u7684\u65b9\u5f0f\uff0c\u53ef\u4ee5\u5c06\u5206\u5b50\u7ec4\u7ec7\u5728\u4e00\u4e2a\u76f8\u4e92\u5173\u8054\u3001\u5d4c\u5957\u3001\u5e73\u884c\u7684\u5c42\u6b21\u7ed3\u6784\u4e2d\uff0c\u6316\u6398\u51fa\u539f\u672c\u9690\u85cf\u5728\u5316\u5b66\u7a7a\u95f4\u4e2d\u7684\u8109\u7edc\u3002<\/span><\/p>\n

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\u6bd4\u5982\u6bd4\u8f83\u4f20\u7edf\u3001\u6210\u719f\uff08\u5f53\u7136\u4e5f\u8fd8\u5728\u6301\u7eed\u53d1\u5c55\uff09\u7684\u65b9\u6cd5\uff1a\u5efa\u7acb\u56fa\u5b9a\u7684\u5927\u578b\u6570\u636e\u5e93\uff08\u5982GDB-17\u3001DrugBank\u3001PubChem\uff09\uff0c\u7136\u540e\u5229\u7528\u5404\u79cd\u201c\u5206\u5b50\u63cf\u8ff0\u7b26\u201d\uff08molecular descriptor\uff09\u6bd4\u5982\u5206\u5b50\u6307\u7eb9\uff08molecular fingerprint\uff09\u3001\u5206\u5b50\u91cf\u5b50\u6570\uff08molecular quantum number\uff09\u7b49\u6765\u7d22\u5f15\u3002\u4f46\u8fd9\u4e9b\u63cf\u8ff0\u7b26\u901a\u5e38\u662f\u4eba\u4e3a\u8bbe\u8ba1\u7684\uff08\u9009\u62e9\u54ea\u4e9b\u7279\u5f81\u4f5c\u4e3a\u63cf\u8ff0\u7b26\u6709\u6bd4\u8f83\u5927\u7684\u4e3b\u89c2\u6027\u3001\u9700\u8981\u5148\u9a8c\u7684\u5316\u5b66\u77e5\u8bc6\uff09\uff0c\u4e14\u641c\u7d22\u6548\u7387\u5f88\u4f4e\uff08\u56e0\u4e3a\u9700\u8981\u7a77\u4e3e\u6240\u6709\u6240\u9700\u8981\u7684\u7279\u5f81\uff09\u3002<\/span><\/section>\n

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\u6bd4\u5982\uff0c\u6211\u4eec\u54fa\u4e73\u7c7b\u7684\u773c\u775b\u53ef\u8ffd\u6eaf\u5230\u6ce5\u76c6\u7eaa\u7684\u9c7c\u7c7b<\/span>\uff08\u6bd4\u5982\u9093\u6c0f\u9c7c\uff09<\/span>\uff0c\u5b83\u4eec\u5df2\u7ecf\u6709\u4e86\u5de8\u5927\u7684\u773c\u7403\u548c\u5177\u6709\u4fdd\u62a4\u548c\u53d8\u7126\u529f\u80fd\u7684\u6676\u72b6\u4f53\uff1b<\/span><\/p>\n

-> <\/span><\/strong>\u9093\u6c0f\u9c7c\u7684\u773c\u775b\u662f\u5728\u5bd2\u6b66\u7eaa\u751f\u7269<\/span>\uff08\u6bd4\u5982\u6da1\u866b\uff09<\/span>\u51f9\u9677\u7684\u3001\u5149\u79c3\u79c3\u7684\u773c\u70b9\u7684\u57fa\u7840\u4e0a\u6f14\u5316\u800c\u6765<\/span>\uff08\u6da1\u866b\u81f3\u4eca\u4ecd\u5177\u6709\u51f9\u9677\u7684\u773c\u70b9\u8fd9\u79cd\u7ed3\u6784\uff09<\/span>\uff1b<\/span><\/p>\n

-> <\/span><\/strong>\u51f9\u9677\u7684\u773c\u70b9\u662f\u5728\u5bd2\u6b66\u7eaa\u810a\u7d22\u52a8\u7269<\/span>\uff08\u6bd4\u5982\u76ae\u5361\u866b\uff09<\/span>\u7684\u57fa\u7840\u4e0a\u7531\u4e00\u5c0f\u64ae\u611f\u5149\u7ec6\u80de\u805a\u96c6\u800c\u6210\uff1b<\/span><\/p>\n

-> <\/span><\/strong>\u800c\u8fd9\u4e9b\u611f\u5149\u7ec6\u80de\u6700\u521d\u662f\u6765\u6e90\u4e8e\u690d\u7269\uff0c\u56e0\u4e3a\u5b83\u4eec\u901a\u8fc7\u9700\u8981\u611f\u5149\u7ec6\u80de\u6765\u8fdb\u884c\u5149\u5408\u4f5c\u7528\uff1b<\/span><\/p>\n

-> <\/span><\/strong>\u5f80\u524d\u53ef\u7ee7\u7eed\u8ffd\u6eaf\u5230\u611f\u5149\u86cb\u767d\u3001\u7279\u5b9a\u5206\u5b50\u7684\u80fd\u7ea7\u8dc3\u8fc1\u6240\u5e26\u6765\u7684\u7279\u6027\u2026\u2026<\/span><\/p>\n

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<\/section>\n
\u5728\u76f4\u89c9\u4e0a\u4e3e\u4e00\u4e2a\u53d1\u660e\u65e0\u4eba\u673a\u7684\u4f8b\u5b50\u3002\u60f3\u8c61\u65e0\u4eba\u673a\u75317\u4e2a\u90e8\u4ef6\u6784\u6210<\/span>\uff08\u6781\u5ea6\u7b80\u5316\uff09<\/span>\uff1a\u87ba\u65cb\u6868\uff1b\u78c1\u94c1\u3001\u7535\u7ebf<\/span>\uff08\u4e8c\u8005\u6784\u6210\u7535\u52a8\u673a\uff09<\/span>\uff1b\u67e0\u6aac\u3001\u950c<\/span>\uff08\u4e8c\u8005\u6784\u6210\u7535\u6c60\uff09<\/span>\uff1b\u5929\u7ebf\u3001\u96c6\u6210\u7535\u8def<\/span>\uff08\u4e8c\u8005\u6784\u6210\u9065\u63a7\u88c5\u7f6e\uff09<\/span>\u3002<\/span><\/section>\n

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

<\/section>\n
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<\/section>\n
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<\/section>\n
\u66f4\u52a0\u6280\u672f\u6027\u5730\u3001\u4ee5[1]\u6587\u4e2d\u7684\u817a\u560c\u5464<\/span>\uff08Adenine\uff09<\/span>\u5206\u5b50\u4f5c\u4e3a\u4f8b\u5b50\u3002<\/span><\/section>\n

<\/section>\n

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    \n
  • \n

    \u5047\u60f3\u6709\u4e00\u4e2a\u201c\u6c60\u5b50\u201d\uff08pool\uff09<\/span>\uff0c\u91cc\u9762\u6709\u57fa\u7840\u90e8\u4ef6\u548c\u5df2\u7ecf\u751f\u6210\u8fc7\u7684\u90e8\u4ef6\uff0c\u6bcf\u79cd\u90e8\u4ef6\u90fd\u53ef\u4ee5\u65e0\u9650\u91cf\u5730\u53d6\u7528\u3002<\/span><\/p>\n<\/li>\n

  • \n

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  • \n

    \u5982\u679c\u4ece\u6700\u521d\u53ea\u6709\u57fa\u7840\u90e8\u4ef6\u7684\u6c60\u5b50\u91cc\uff0c\u6700\u5feb\u53ef\u4ee5\u901a\u8fc7 x \u6b65<\/span>\uff08\u5373\u6700\u77ed\u8def\u5f84\uff09<\/span>\u4f7f\u5f97\u6c60\u5b50\u91cc\u51fa\u73b0\u8be5\u5206\u5b50\uff0c\u90a3\u4e48\u6211\u4eec\u5c06x\u5b9a\u4e49\u4e3a\u8be5\u5206\u5b50\u7684 MA<\/span>\uff08Molecular Assembly Number\uff09<\/span>\u3002\u4e0d\u96be\u770b\u51fa\uff0cMA\u5b9e\u9645\u4e0a\u662f\u5bf9\u5206\u5b50\u590d\u6742\u5ea6\u7684\u4e00\u79cd\u8861\u91cf\u3002<\/span><\/p>\n<\/li>\n<\/ul>\n


    <\/section>\n
    \u6709\u4e86\u8fd9\u4e2a\u5b9a\u4e49\uff0c\u6211\u4eec\u4fbf\u53ef\u4ee5\u8bbe\u6cd5\u627e\u5230\u8fd9\u6761\u6700\u77ed\u8def\u5f84\u6765\u751f\u6210 Adenine\uff0c\u5982\u4e0b\u56fe\u6240\u793a\uff1a<\/span><\/section>\n

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

    <\/section>\n
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    <\/span><\/section>\n
    \u7b2c2\u6b65\uff1a\u5c06N=C-N<\/span>\uff08\u56e0\u4e3a\u4e0a\u4e00\u6b65\u5df2\u7ecf\u751f\u6210\uff09<\/span>\u548cC-N\u4ece\u6c60\u5b50\u91cc\u53d6\u51fa\uff0c\u7ec4\u5408\u6210C-N=C-N\uff1b<\/span><\/section>\n

    <\/section>\n
    \u7b2c3\u6b65\uff1a\u5c06N=C-N<\/span>\uff08\u56e0\u4e3a\u5176\u4e00\u65e6\u751f\u6210\uff0c\u4fbf\u6709\u65e0\u9650\u591a\u4ee5\u4f9b\u53d6\u7528\uff0c\u53ef\u4ee5\u60f3\u8c61\u6210\u4e00\u65e6\u7535\u6c60\u88ab\u53d1\u660e\u51fa\u6765\uff0c\u5e02\u573a\u4e0a\u5c31\u4f1a\u77ac\u95f4\u51fa\u73b0\u65e0\u7a77\u591a\u7684\u7535\u6c60\u4ee5\u4f9b\u53d6\u7528\uff09<\/span>\u548cC-N=C-N\u7ec4\u5408\u6210\u90e8\u4ef6[3]\uff1b<\/span><\/section>\n

    <\/span><\/section>\n
    \u2026\u2026<\/span><\/section>\n

    <\/span><\/section>\n
    \u6700\u7ec8\uff0c\u4e00\u5171\u901a\u8fc77\u6b65\uff0c\u6211\u4eec\u5c31\u53d1\u73b0\u6c60\u5b50\u4e2d\u51fa\u73b0\u4e86Adenine\u3002<\/span><\/section>\n

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

    <\/section>\n
    \u5904\u7406\u4e00\u4e2a\u5206\u5b50\u53ef\u884c\uff0c\u90a3\u4e48\u81ea\u7136\u800c\u7136\u5730\uff0c\u5904\u7406\u4e00\u7ec4\u82e5\u5e72\u4e2a\u5206\u5b50\u4e5f\u53ef\u884c\uff0c\u53ea\u9700\u8981\u628a\u4e00\u7ec4\u5206\u5b50\u60f3\u8c61\u6210\u201c\u4e00\u4e2a\u5206\u5b50\u201d<\/span>\uff08\u5176\u4e2d\u7684\u201c\u4e9a\u5206\u5b50\u201d\u4e4b\u95f4\u6ca1\u6709\u5316\u5b66\u952e\u7684\u8fde\u63a5\uff09<\/span>\u3002\u8fd9\u6837\uff0c\u6211\u4eec\u5c31\u53ef\u4ee5\u6784\u9020\u51fa\u63cf\u8ff0\u8fd9\u4e00\u7ec4\u82e5\u5e72\u4e2a\u5206\u5b50<\/strong>\u6240\u8574\u542b\u7684\u4fe1\u606f\u7684\u201c\u5206\u5b50\u6811\u201d\uff0c\u53ea\u4e0d\u8fc7\u8fd9\u65f6\u4e0d\u662f\u5355\u4e00\u7684\u4e00\u6761\u6700\u77ed\u8def\u5f84\uff0c\u800c\u662f\u4e00\u5e45\u6709\u5206\u652f\u7684\u5730\u56fe\u6765\u540c\u65f6\u751f\u6210\u6240\u6709\u8fd9\u4e00\u7ec4\u5206\u5b50\u3002\u4e0b\u56fe\u5373\u5c55\u73b0\u5305\u542b\u4e86\u78b1\u57fa\u3001\u6838\u7cd6\u3001ATP\u3001RNA\u7b49\u751f\u547d\u4e2d\u6700\u91cd\u8981\u7684\u4e00\u90e8\u5206\u5206\u5b50\u7684\u5206\u5b50\u6811\uff1a<\/span><\/section>\n

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

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

    <\/section>\n

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    <\/svg><\/section>\n<\/section>\n<\/section>\n
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    \n

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    <\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/h3>\n


    <\/p>\n

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