{"id":8645,"date":"2024-06-01T13:01:01","date_gmt":"2024-06-01T05:01:01","guid":{"rendered":""},"modified":"2024-06-01T13:01:01","modified_gmt":"2024-06-01T05:01:01","slug":"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5","status":"publish","type":"post","link":"https:\/\/mushiming.com\/8645.html","title":{"rendered":"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5"},"content":{"rendered":"

\"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

 \u836f\u6548\u56e2(Pharmacophore)\u662f\u7279\u5f81\u5316\u7684\u4e09\u7ef4\u7ed3\u6784\u8981\u7d20\u7684\u7ec4\u5408\uff0c\u53ef\u4ee5\u5206\u4e3a\u4e24\u79cd\u7c7b\u578b\u3002\u4e00\u7c7b\u662f\u5177\u6709\u76f8\u540c\u836f\u7406\u4f5c\u7528\u7684\u7c7b\u4f3c\u7269\uff0c\u5b83\u4eec\u5177\u6709\u67d0\u79cd\u57fa\u672c\u7ed3\u6784\uff0c\u5373\u76f8\u540c\u7684\u5316\u5b66\u7ed3\u6784\u90e8\u5206\u5982\u78fa\u80fa\u7c7b\u836f\u7269\u3001\u5c40\u9ebb\u836f\u3001\u53d7\u4f53\u963b\u65ad\u5242\u3001\u62df\u80be\u4e0a\u817a\u7d20\u836f\u7269\u7b49;\u53e6\u4e00\u7c7b\u662f\u4e00\u7ec4\u5316\u5b66\u7ed3\u6784\u5b8c\u5168\u4e0d\u540c\u7684\u5206\u5b50\uff0c\u4f46\u5b83\u4eec\u4ee5\u76f8\u540c\u7684\u673a\u7406\u4e0e\u540c\u4e00\u53d7\u4f53\u7ed3\u5408\uff0c\u4ea7\u751f\u540c\u6837\u7684\u836f\u7406\u4f5c\u7528\uff0c\u5982\u5df1\u70ef\u96cc\u915a\u7684\u5316\u5b66\u7ed3\u6784\u6bd4\u8f83\u7b80\u5355\uff0c\u4f46\u56e0\u5176\u7acb\u4f53\u6784\u8c61\u4e0e\u96cc\u4e8c\u9187\u76f8\u4f3c\uff0c\u4e5f\u5177\u6709\u96cc\u6fc0\u7d20\u6837\u4f5c\u7528\u3002\u836f\u6548\u56e2\u662f\u57fa\u4e8e\u836f\u6548\u7279\u5f81\u5143\u7d20\u4e3a\u57fa\u7840\u5efa\u7acb\u7684\u6a21\u578b\u3002\u836f\u6548\u7279\u5f81\u5143\u7d20\u4e3b\u8981\u5206\u4e3a\u4e03\u79cd\uff0c\u5305\u62ec: \u6c22\u952e\u4f9b\u4f53\u3001\u6c22\u952e\u53d7\u4f53\u3001\u6b63\u8d1f\u7535\u8377\u4e2d\u5fc3\u3001\u82b3\u73af\u4e2d\u5fc3\u3001\u758f\u6c34\u57fa\u56e2\u3001\u4eb2\u6c34\u57fa\u56e2\u4ee5\u53ca\u51e0\u4f55\u6784\u8c61\u4f53\u79ef\u51b2\u649e\u3002\u4e00\u4e2a\u6709\u6548\u7684\u836f\u6548\u56e2\u6a21\u578b\uff0c\u4e00\u822c\u5305\u542b3-5\u4e2a\u6709\u6548\u7684\u836f\u6548\u56e2\u5143\u7d20\u3002<\/p>\n<\/p>\n

\u836f\u6548\u56e2\u662f\u5206\u5b50\u7279\u5f81\u7684\u62bd\u8c61\u63cf\u8ff0\uff0c\u5176\u662f\u751f\u7269\u5927\u5206\u5b50\u5bf9\u914d\u4f53\u7684\u5206\u5b50\u8bc6\u522b\u6240\u5fc5\u9700\u7684\u3002 IUPAC\uff08International Union of Pure and Applied Chemistry\uff09\u5c06\u836f\u6548\u56e2\u5b9a\u4e49\u4e3a\u201c\u7a7a\u95f4\u548c\u7535\u5b50\u7279\u5f81\u7684\u96c6\u5408<\/strong><\/span>\uff0c\u8fd9\u662f\u786e\u4fdd\u4e0e\u7279\u5b9a\u751f\u7269\u9776\u6807\u7684\u6700\u4f73\u8d85\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u4ee5\u53ca\u89e6\u53d1\uff08\u6216\u963b\u65ad\uff09\u5176\u751f\u7269\u53cd\u5e94\u6240\u5fc5\u9700\u7684\u201d\u3002[1] \u836f\u6548\u56e2\u6a21\u578b\u89e3\u91ca\u4e86\u7ed3\u6784\u591a\u6837\u7684\u914d\u4f53\u5982\u4f55\u4e0e\u5171\u540c\u7684\u53d7\u4f53\u4f4d\u70b9\u7ed3\u5408\u3002 \u6b64\u5916\uff0c\u836f\u6548\u56e2\u6a21\u578b\u53ef\u7528\u4e8e\u901a\u8fc7\u4ece\u5934\u8bbe\u8ba1\u6216\u865a\u62df\u7b5b\u9009\uff0c\u9274\u5b9a\u5c06\u7ed3\u5408\u76f8\u540c\u53d7\u4f53\u7684\u65b0\u914d\u4f53\u3002<\/p>\n

\u4e00\u3001\u4f8b\u5b50<\/span><\/span><\/h2>\n

\u56fe1\u5c55\u793a\u4e86\u4e00\u4e2a\u7ecf\u5178\u76845-HT6\u53d7\u4f53\u62ee\u6297\u5242\u836f\u6548\u56e2\u6a21\u578b\u3002\u8be5\u836f\u6548\u56e2\u6a21\u578b\u75314\u4e2a\u836f\u6548\u7279\u5f81\u7ec4\u6210\u5176\u4e2d\u4e24\u4e2a\u4e3a\u758f\u6c34\u56e2(\u84dd\u8272\u7403\u6240\u793a)\uff0c\u4e00\u4e2a\u4e3a\u6b63\u7535\u57fa\u56e2(\u7ea2\u8272\u7403)\uff0c\u53e6\u4e00\u4e2a\u4e3a\u6c22\u952e\u53d7\u4f53\u57fa\u56e2(\u7eff\u8272\u7403\uff0c\u542b\u65b9\u5411)\u3002<\/span><\/span>\u5404\u4e2a\u836f\u6548\u7279\u5f81\u4e4b\u95f4\u5b58\u5728\u51e0\u4f55\u7ea6\u675f\uff0c\u76f8\u4e92\u4e4b\u95f4\u7684\u8ddd\u79bb\u4ee5\u53ca\u89d2\u5ea6\u9700\u6ee1\u8db3\u4e00\u5b9a\u9650\u5236\u6761\u4ef6<\/strong><\/span><\/span>\u3002<\/span><\/span>\u4efb\u4f55\u836f\u7269\u5206\u5b50\u5982\u679c\u80fd\u591f\u6ee1\u8db3\u8fd9\u4e00\u4e2a\u836f\u6548\u56e2\uff0c\u5c31\u5177\u5907\u4e86\u4e0e5-HT6\u53d7\u4f53\u7ed3\u5408\u7684\u5fc5\u8981\u6761\u4ef6<\/strong><\/span><\/span>\u3002<\/span><\/span><\/p>\n<\/p>\n

\"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

    \n
  • \u836f\u6548\u56e2(Pharmacophore)<\/span>:\u662f\u4e00\u7ec4\u5728\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u4e2d\u8d77\u5173\u952e\u4f5c\u7528\u3001 \u5e76\u5f15\u8d77\u751f\u7269\u54cd\u5e94\u7684\u7acb\u4f53\u548c\u7535\u5b50\u7ed3\u6784\u7279\u5f81(steric and electronic features)\u3002<\/li>\n
  • \u836f\u6548\u7279\u5f81\u5143\u7d20(Chemical Features) <\/span>:\u5305\u62ec\u6c22\u952e\u4f9b\u4f53\u3001\u6c22\u952e\u53d7\u4f53\u3001\u6b63\u7535 \u4e2d\u5fc3\u3001\u8d1f\u7535\u4e2d\u5fc3\u3001\u758f\u6c34\u4e2d\u5fc3\u3001\u82b3\u73af\u4e2d\u5fc3\u548c\u81ea\u5b9a\u4e49\u7684\u5176\u4ed6\u7279\u5f81\u3002\u3010\u836f\u6548\u7279\u5f81\u5143\u7d20(\u4e0d\u540c\u989c\u8272\u7684\u7403)\u3011<\/li>\n
  • \u836f\u6548\u56e2\u6a21\u578b(Pharmacophore model)<\/span>:\u662f\u6307\u836f\u7269\u6d3b\u6027\u5206\u5b50\u4e2d\u5bf9\u6d3b\u6027\u8d77 \u7740\u91cd\u8981\u4f5c\u7528\u7684\u201c\u836f\u6548\u7279\u5f81\u5143\u7d20\u201d \u53ca\u5176\u7a7a\u95f4\u6392\u5217\u5f62\u5f0f\u3002<\/li>\n<\/ul>\n

    \u4e8c\u3001\u836f\u6548\u7279\u5f81\u5143\u7d20\u5b9a\u4e49<\/h2>\n

    \u5728\u65e9\u671f\u7684\u836f\u6548\u56e2\u6a21\u578b\u4e2d\uff0c\u836f\u6548\u56e2\u6a21\u578b\u7684\u63d0\u95ee\u7ed3\u6784\u4e2d\u4e00\u822c\u53ea\u5305\u62ec\u4e00\u4e9b\u5177\u4f53\u7684\u539f\u5b50\u6216\u539f\u5b50\u56e2\uff0c\u6bd4\u5982\u6c2e\u539f\u5b50\u3001\u7fa7\u57fa\u3001\u82ef\u73af\u7b49\u3002\u4f46\u662f\u4ece\u836f\u7269\u5206\u5b50\u4e0e\u53d7\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u89d2\u5ea6\u770b\uff0c\u836f\u7269\u5206\u5b50\u4e2d\u67d0\u4e2a\u4f4d\u7f6e\u4e0a\u5e76\u4e0d\u4e00\u5b9a\u5fc5\u987b\u5305\u542b\u67d0\u79cd\u7279\u5b9a\u539f\u5b50\u6216\u8005\u539f\u5b50\u56e2\u624d\u80fd\u4ea7\u751f\u5fc5\u9700\u7684\u7279\u5f81\u76f8\u4e92\u4f5c\u7528<\/strong><\/span>\u3002\u4f8b\u5982\uff1a\u836f\u7269\u5206\u5b50\u4e0a\u67d0\u4e2a\u539f\u5b50\u80fd\u4f5c\u4e3a\u6c22\u952e\u53d7\u4f53\u548c\u86cb\u767d\u4ea7\u751f\u6c22\u952e\u76f8\u4e92\u4f5c\u7528\uff0c\u90a3\u4e48\u8fd9\u4e2a\u4f4d\u7f6e\u4e0a\u7684\u539f\u5b50\u65e2\u53ef\u4ee5\u662fO\uff0c\u4e5f\u53ef\u4ee5\u662fN\u548cS\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u4ec5\u4ec5\u5728\u836f\u6548\u56e2\u6a21\u578b\u4e2d\u5b9a\u4e49\u5177\u4f53\u7684\u539f\u5b50\u6216\u539f\u5b50\u56e2\u663e\u7136\u662f\u4e0d\u591f\u7684\uff0c\u9700\u8981\u5f15\u5165\u66f4\u4e00\u822c\u5316\u7684\u57fa\u4e8e\u529f\u80fd\u7684\u836f\u6548\u7279\u5f81\u5143\u7d20\u3002\u8fd9\u4e9b\u836f\u6548\u7279\u5f81\u5143\u7d20\u7279\u6307\u4e00\u822c\u5316\u7684\u5316\u5b66\u529f\u80fd\u7ed3\u6784\uff0c\u6bd4\u5982\u6c22\u952e\u53d7\u4f53\u3001\u6c22\u952e\u7ed9\u4f53\u3001\u758f\u6c34\u4e2d\u5fc3\u3001\u82b3\u73af\u4e2d\u5fc3\u3001\u6b63\u8d1f\u7535\u8377\u4e2d\u5fc3\u3001\u6392\u65a5\u4f53\u79ef\u7b49\u3002\u4e0b\u9762\u5c06\u5bf9\u8fd9\u4e9b\u836f\u6548\u7279\u5f81\u8fdb\u884c\u7b80\u8981\u7684\u4ecb\u7ecd\u3002<\/p>\n

      \n
    • \u6c22\u952e\u53d7\u4f53<\/li>\n
    • \u6c22\u952e\u7d66\u4f53<\/li>\n
    • \u758f\u6c34\u4e2d\u5fc3\uff1a\u5236\u836f\u548c\u4e0d\u5e26\u7535\u539f\u5b50\u6216\u7535\u8d1f\u6027\u4e2d\u5fc3\u76f8\u8fde\u7684\u4e00\u7ec4\u8fde\u7eed\u7684\u78b3\u539f\u5b50\u90fd\u53ef\u4ee5\u5f62\u6210\u758f\u6c34\u4e2d\u5fc3<\/li>\n
    • \u7535\u8377\u4e2d\u5fc3\uff1a\u53ef\u80fd\u80fd\u591f\u4e0e\u53d7\u4f53\u5f62\u6210\u76d0\u6865\u6216\u8f83\u5f3a\u7684\u9759\u7535\u76f8\u4e92\u4f5c\u7528<\/li>\n
    • \u82b3\u73af\u4e2d\u5fc3\uff1a\u5f62\u6210\u03c0-\u03c0\u76f8\u4e92\u4f5c\u7528<\/li>\n<\/ul>\n

      \u8fd9\u4e9b\u836f\u6548\u70b9\u53ef\u4ee5\u4f4d\u4e8e\u914d\u4f53\u672c\u8eab\u4e0a\uff0c\u6216\u8005\u53ef\u4ee5\u662f\u5047\u5b9a\u4f4d\u4e8e\u53d7\u4f53\u4e2d\u7684\u6295\u5c04\u70b9\u3002<\/p>\n

      \u8fd9\u4e9b\u7279\u5f81\u9700\u8981\u5339\u914d\u5177\u6709\u76f8\u4f3c\u6027\u8d28\u7684\u4e0d\u540c\u5316\u5b66\u57fa\u56e2\uff0c\u4ee5\u4fbf\u9274\u5b9a\u65b0\u7684\u914d\u4f53\u3002 \u914d\u4f53 - \u53d7\u4f53\u76f8\u4e92\u4f5c\u7528\u901a\u5e38\u662f\u201c\u6781\u6027\u9633\u6027\u201d\uff0c\u201c\u6781\u6027\u9634\u6027\u201d\u6216\u201c\u758f\u6c34\u6027\u201d\u3002 \u660e\u786e\u5b9a\u4e49\u7684\u836f\u6548\u56e2\u6a21\u578b\u5305\u62ec\u758f\u6c34\u4f53\u79ef\u548c\u6c22\u952e\u8f7d\u4f53\u3002<\/p>\n

      \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

      \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

      (\u4e00) \u6c22\u952e\u53d7\u4f53<\/h3>\n

      \u6c22\u952e\u76f8\u4e92\u4f5c\u7528\u662f\u914d\u4f53\u4e0e\u53d7\u4f53\u4e4b\u95f4\u76f8\u4e92\u8bc6\u522b\u975e\u5e38\u91cd\u8981\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u56e0\u6b64\u6c22\u952e\u7279\u5f81\u5728\u836f\u6548\u56e2\u6a21\u578b\u4e2d\u5360\u6709\u91cd\u8981\u5730\u4f4d\u3002\u6c22\u952e\u7279\u5f81\u53ef\u4ee5\u5206\u4e3a\u4e24\u7c7b\uff1a\u6c22\u952e\u7ed9\u4f53\u548c\u6c22\u952e\u53d7\u4f53\u3002<\/p>\n

      \u5e7f\u4e49\u6765\u8bb2\uff0c\u4efb\u4f55\u5e26\u6709\u5b64\u5bf9\u7535\u5b50\u7684\u539f\u5b50\u3002\u5982\u6c2e\u3001\u6c27\u3001\u6c1f\u3001\u786b\u7b49\uff0c\u90fd\u53ef\u4ee5\u4f5c\u4e3a\u6c22\u952e\u53d7\u4f53\u3002\u4f46\u8fc7\u4e8e\u5bbd\u6cdb\u7684\u5b9a\u4e49\u5f80\u5f80\u4f1a\u5bfc\u81f4\u8fc7\u591a\u7684\u547d\u4e2d\u7ed3\u6784\uff0c\u4ece\u800c\u964d\u4f4e\u641c\u7d22\u7684\u9009\u62e9\u6027\u3002\u56e0\u6b64\u5728\u4e00\u822c\u7684\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u4e2d(Discovery Studio, Catalyst)\u4ec5\u4ec5\u53ea\u8003\u8651\u836f\u7269\u5206\u5b50\u4e2d\u6700\u5e38\u89c1\u7684\u6c22\u952e\u53d7\u4f53\u5f62\u5f0f\uff0c\u5305\u62ec\uff1a<\/p>\n

      A. sp\u6216sp2\u6742\u5316\u7684\u6c27\u539f\u5b50 B. \u4e0e\u78b3\u539f\u5b50\u4ee5\u53cc\u952e\u5f62\u5f0f\u76f8\u8fde\u7684\u786b\u539f\u5b50 C. \u4e0e\u78b3\u539f\u5b50\u4ee5\u53cc\u952e\u6216\u4e09\u952e\u76f8\u8fde\u7684\u6c2e\u539f\u5b50<\/p>\n

      (\u4e8c) \u6c22\u952e\u7ed9\u4f53<\/h3>\n

      \u6c22\u952e\u7ed9\u4f53\u4e3b\u8981\u5305\u62ec\u6c22\u539f\u5b50\u4ee5\u53ca\u4e0e\u4e4b\u76f8\u8fde\u7684\u6c27\u539f\u5b50\u548c\u6c2e\u539f\u5b50,\u4e00\u822c\u6709<\/p>\n

      A.\u975e\u9178\u6027\u7f9f\u57fa B.\u6c28\u57fa C.\u6b21\u6c28\u57fa,\u4f46\u4e0d\u5305\u62ec\u4e09\u6c1f\u7532\u57fa\u78fa\u9170\u80fa\u548c\u56db\u5511\u4e2d\u7684\u6b21\u6c28\u57fa\u3002<\/p>\n

      \u9700\u8981\u7279\u522b\u6307\u51fa\u7684\u662f,\u7531\u4e8e\u914d\u4f53\u4e0e\u53d7\u4f53\u4e4b\u95f4\u7684\u6c22\u952e\u76f8\u4e92\u4f5c\u7528\u4e00\u822c\u5177\u6709\u660e\u786e\u7684\u65b9\u5411\u6027,\u56e0\u6b64\u5bf9\u4e8e\u4e00\u4e2a\u6c22\u952e\u7ed9\u4f53\u6216\u53d7\u4f53\u7684\u63cf\u8ff0,\u4ec5\u4ec5\u9760\u4e00\u4e2a\u70b9\u662f\u4e0d\u591f\u7684\u3002\u5728\u836f\u6548\u56e2\u6a21\u578b\u8f6f\u4ef6\u4e2d(Discovery Studio, Catalyst),\u4e00\u822c\u90fd\u91c7\u7528\u4e24\u4e2a\u70b9\u6765\u63cf\u8ff0\u6c22\u952e\u7279\u5f81.\u4e00\u4e2a\u70b9\u8868\u793a\u6c22\u952e\u7279\u5f81\u4e2d\u91cd\u539f\u5b50\u7684\u7a7a\u95f4\u4f4d\u7f6e\uff0c\u800c\u53e6\u4e00\u4e2a\u70b9\u8868\u793a\u6c22\u952e\u7ed9\u4f53\u6216\u53d7\u4f53\u7684\u77e2\u91cf\u65b9\u5411\u3002\u5bf9\u4e8e\u6c22\u952e\u7ed9\u4f53\u77e2\u91cf\u65b9\u5411\u4e3a\u91cd\u539f\u5b50\u548c\u4e0e\u4e4b\u76f8\u8fde\u7684\u6c22\u539f\u5b50\u7684\u6210\u952e\u65b9\u5411\u3002\u5bf9\u4e8e\u6c22\u952e\u53d7\u4f53\uff0c\u77e2\u91cf\u65b9\u5411\u4e00\u822c\u4e3a\u91cd\u539f\u5b50\u548c\u5176\u4e0a\u5b64\u5bf9\u7535\u5b50\u8fde\u7ebf\u7684\u65b9\u5411\u3002\u5982\u4e0b\u56fe\u6240\u793a\uff0c\u4e3aDiscovery Studio\u8f6f\u4ef6\u5305\u4e2d\u6c22\u952e\u7ed9\u4f53(\u7d2b\u8272)\u548c\u6c22\u952e\u53d7\u4f53(\u7eff\u8272)\u7279\u5f81\u7684\u793a\u610f\u56fe\u3002\u5728\u6bd4\u8f83\u4e00\u4e2a\u836f\u6548\u56e2\u548c\u6d4b\u8bd5\u5206\u5b50\u4e2d\u7684\u6c22\u952e\u7279\u5f81\u65f6\uff0c\u4e0d\u4ec5\u8981\u6bd4\u8f83\u6c22\u952e\u7279\u5f81\u7684\u4f4d\u7f6e\uff0c\u8fd8\u9700\u8981\u6bd4\u8f83\u6c22\u952e\u7279\u5f81\u7684\u77e2\u91cf\u65b9\u5411\u3002<\/p>\n<\/p>\n

      \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

      (\u4e09) \u758f\u6c34\u4e2d\u5fc3<\/h3>\n

      \u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u662f\u914d\u4f53\u4e0e\u53d7\u4f53\u76f8\u4e92\u8bc6\u522b\u7684\u91cd\u8981\u4f5c\u7528\u65b9\u5f0f\u3002\u914d\u4f53\u4e0e\u53d7\u4f53\u4e0a\u7684\u758f\u6c34\u57fa\u56e2\u603b\u662f\u503e\u5411\u4e8e\u5f62\u6210\u7d27\u5bc6\u7684\u758f\u6c34\u5806\u79ef\u4f5c\u7528\uff0c\u5f62\u6210\u758f\u6c34\u6027\u5185\u6838\u3002\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u672c\u8d28\u4e0a\u5305\u542b\u4e86\u71b5\u6548\u5e94\u548c\u8303\u5fb7\u534e\u76f8\u4e92\u4f5c\u7528\u4e24\u4e2a\u90e8\u5206\u3002\u758f\u6c34\u57fa\u56e2\u4e00\u822c\u7531\u975e\u6781\u6027\u539f\u5b50\u7ec4\u6210\uff0c\u6709\u758f\u6c34\u76f8\u4e92\u7684\u7247\u6bb5\u5f88\u591a\uff0c\u5982\u7532\u57fa\u3001\u4e59\u57fa\u3001\u82ef\u73af\u7b49\u3002<\/p>\n

      \u4e0e\u6c22\u952e\u7ed9\u4f53\u3001\u6c22\u952e\u53d7\u4f53\u7279\u5f81\u4e0d\u540c\uff0c\u758f\u6c34\u4e2d\u5fc3\u65e0\u9700\u7528\u77e2\u91cf\u8868\u793a\uff0c\u53ea\u9700\u8981\u7528\u4e00\u4e2a\u70b9\u8868\u793a\u914d\u4f53\u4e0e\u53d7\u4f53\u5f62\u6210\u758f\u6c34\u76f8\u4e92\u4f5c\u7528\u7684\u90e8\u4f4d\u5c31\u53ef\u4ee5\u4e86\uff0c\u89c1\u4e0b\u56fe\u3002<\/p>\n

      (\u56db) \u82b3\u73af\u4e2d\u5fc3<\/h3>\n

      \u82b3\u73af\u53ef\u4ee5\u53c2\u4e0e\u836f\u7269\u5206\u5b50\u548c\u86cb\u767d\u53d7\u4f53\u4e4b\u95f4\u220f\u7535\u5b50\u79bb\u57df\u7cfb\u7edf\u7684\u220f-\u220f\u76f8\u4e92\u4f5c\u7528\u3002\u82b3\u73af\u4e2d\u5fc3\u4e3b\u8981\u5305\u62ec\u4e94\u5143\u548c\u516d\u5143\u82b3\u73af\uff0c\u5982\u567b\u5429\u3001\u82ef\u73af\u7b49\u3002\u5728\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u4e2d\uff0c\u82b3\u73af\u9700\u8981\u7531\u4e24\u4e2a\u53c2\u91cf\u6765\u5b9a\u4e49\uff1a\u4e00\u4e2a\u53c2\u91cf\u662f\u82b3\u73af\u7684\u7a7a\u95f4\u4f4d\u7f6e\uff0c\u5373\u82b3\u73af\u4e2d\u6240\u6709\u539f\u5b50\u7684\u51e0\u4f55\u4e2d\u5fc3\uff1b\u53e6\u4e00\u4e2a\u53c2\u91cf\u662f\u82b3\u73af\u5e73\u9762\u77e2\u91cf\u65b9\u5411\uff0c\u4e00\u822c\u7528\u5782\u76f4\u4e8e\u82b3\u73af\u5e73\u9762\u7684\u77e2\u91cf\u6765\u63cf\u8ff0\uff0c\u89c1\u4e0b\u56fe\u3002<\/p>\n<\/p>\n

      \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

      (\u4e94) \u7535\u8377\u4e2d\u5fc3<\/h3>\n

      \u914d\u4f53\u4e0a\u7684\u7535\u8377\u4e2d\u5fc3\u662f\u6307\u914d\u4f53\u4e0a\u7684\u5e26\u7535\u57fa\u56e2\uff0c\u7531\u4e8e\u5177\u6709\u8f83\u591a\u7684\u90e8\u5206\u7535\u8377\u3002\u8fd9\u4e9b\u57fa\u56e2\u5f80\u5f80\u53ef\u4ee5\u548c\u53d7\u4f53\u5f62\u6210\u76d0\u6865\u6216\u8f83\u5f3a\u7684\u9759\u7535\u5438\u5f15\u4f5c\u7528\u3002\u7535\u8377\u4e2d\u5fc3\u65e2\u53ef\u4ee5\u662f\u5e26\u6709\u7535\u8377\u7684\u539f\u5b50\uff0c\u4e5f\u53ef\u4ee5\u662f\u5728\u751f\u7406PH\u4e0b\u4f1a\u53d1\u751f\u7535\u79bb\u7684\u4e2d\u6027\u57fa\u56e2\u3002\u6bd4\u5982\uff1a\u5728\u751f\u7406PH\u4e0b,\u8102\u80aa\u80fa\u4f1a\u8d28\u5b50\u5316\u5f62\u6210\u6b63\u7535\u8377\u4e2d\u5fc3\uff0c\u800c\u7fa7\u57fa\u4f1a\u53bb\u8d28\u5b50\u5316\u5f62\u6210\u8d1f\u7535\u8377\u4e2d\u5fc3\u3002\u6b64\u5916\uff0c\u220f\u7535\u5b50\u79bb\u57df\u7cfb\u7edf\uff0c\u5982\u7fa7\u9178\u76d0\u3001\u80cd\u57fa\u3001\u8112\u57fa\u7b49\u4e5f\u53ef\u80fd\u5f62\u6210\u7535\u8377\u4e2d\u5fc3\u3002\u7535\u8377\u4e2d\u5fc3\u53ef\u4ee5\u5206\u4e3a\u4e24\u7c7b\uff1a\u6b63\u7535\u8377\u4e2d\u5fc3\u548c\u8d1f\u7535\u8377\u4e2d\u5fc3\u3002<\/p>\n

      \u6b63\u7535\u8377\u4e2d\u5fc3\u5305\u62ec\uff1a<\/p>\n

        \n
      • A.\u5e26\u6b63\u7535\u8377\u7684\u539f\u5b50<\/li>\n
      • B.\u4f2f\u3001\u4ef2\u3001\u53d4\u8102\u80aa\u80fa\u4e2d\u7684\u6c2e\u539f\u5b50<\/li>\n
      • C.\u6c2e-\u6c2e\u53cc\u53d6\u4ee3\u7684\u8112\u57fa\u4e2d\u7684\u4e9a\u6c28\u6c2e\u539f\u5b50\u6216\u56db\u6c2e\u53d6\u4ee3\u7684\u80cd\u57fa\u4e2d\u7684\u4e9a\u6c28\u6c2e\u539f<\/li>\n
      • D.\u81f3\u5c11\u542b\u6709\u4e00\u4e2a\u672a\u53d6\u4ee3\u6c22\u539f\u5b50\u7684\u8112\u57fa\u4e2d\u7684\u6c2e\u539f\u5b50\u4e2d\u5fc3\u6216\u81f3\u5c11\u542b\u6709\u4e00\u4e2a\u672a\u53d6\u4ee3\u6c22\u539f\u5b50\u7684\u80cd\u57fa\u4e2d\u7684\u6c2e\u539f\u5b50\u4e2d\u5fc3\u3002<\/li>\n<\/ul>\n

        \u8d1f\u7535\u8377\u4e2d\u5fc3\u5305\u62ec\uff1a<\/p>\n

          \n
        • A.\u5e26\u8d1f\u7535\u7684\u539f\u5b50<\/li>\n
        • B.\u4e09\u6c1f\u7532\u57fa\u78fa\u9170\u80fa\u4e2d\u7684\u6c2e\u539f\u5b50<\/li>\n
        • C.\u7fa7\u9178\u3001\u4e9a\u78fa\u9178\u6216\u78f7\u9178\u4e2d\u7f9f\u57fa\u6c27\u548c\u6c27\u4ee3\u6c27\u7684\u539f\u5b50\u4e2d\u5fc3<\/li>\n
        • D.\u78f7\u9178\u4e8c\u916f\u548c\u78f7\u9178\u916f\u4e2d\u7f9f\u57fa\u548c\u6c27\u4ee3\u6c27\u7684\u539f\u5b50\u4e2d\u5fc3<\/li>\n
        • E.\u786b\u9178\u548c\u78fa\u9178\u4e2d\u7f9f\u57fa\u6c27\u548c\u4e24\u4e2a\u6c27\u4ee3\u6c27\u7684\u539f\u5b50\u4e2d\u5fc3<\/li>\n
        • F.\u78f7\u9178\u5355\u916f\u548c\u78f7\u9178\u4e2d\u6c27\u4ee3\u6c27\u548c\u4e24\u4e2a\u7f9f\u57fa\u6c27\u7684\u539f\u5b50\u4e2d\u5fc3<\/li>\n
        • G.\u56db\u5511\u4e2d\u7684\u6c28\u57fa\u6c2e\u539f\u5b50<\/li>\n<\/ul>\n

          \u5728\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u4e2d\uff0c\u6b63\u8d1f\u7535\u8377\u4e2d\u5fc3\u90fd\u662f\u7531\u4e00\u4e2a\u7535\u8377\u4e2d\u5fc3\u70b9\u8868\u793a\u5176\u6240\u5728\u4f4d\u7f6e\uff0c\u6ca1\u6709\u65b9\u5411\u6027\uff0c\u89c1\u4e0b\u56fe\u3002<\/p>\n<\/p>\n

          \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

          (\u516d) \u6392\u65a5\u4f53\u79ef<\/h3>\n

          \u5728\u836f\u6548\u56e2\u6a21\u578b\u4e2d\uff0c\u6392\u65a5\u4f53\u79ef\u4e5f\u662f\u4e00\u79cd\u91cd\u8981\u7684\u7ec4\u6210\u6210\u5206\u3002\u4e0e\u5176\u4f59\u836f\u6548\u7279\u5f81\u4e0d\u540c\uff0c\u6392\u65a5\u4f53\u79ef\u5e76\u4e0d\u662f\u5bf9\u5e94\u4e8e\u914d\u4f53\u4e0a\u7279\u6b8a\u7684\u539f\u5b50\u6216\u8005\u57fa\u56e2\uff0c\u800c\u662f\u57fa\u4e8e\u914d\u4f53\u5206\u5b50\u7684\u7a7a\u95f4\u7279\u5f81\u3002\u5728\u914d\u4f53\u548c\u53d7\u4f53\u76f8\u4e92\u4f5c\u7528\u65f6\uff0c\u5728\u914d\u4f53\u7684\u67d0\u4e9b\u53d6\u4ee3\u4f4d\u7f6e\u4e0a\u5b58\u5728\u67d0\u4e9b\u539f\u5b50\u6216\u539f\u5b50\u56e2\u53ef\u80fd\u4f1a\u548c\u53d7\u4f53\u4ea7\u751f\u4e0d\u5229\u7684\u539f\u5b50\u78b0\u649e\u3002\u8fd9\u4e9b\u4f4d\u7f6e\u4e0a\u7684\u539f\u5b50\u6216\u539f\u5b50\u56e2\u5360\u6709\u7684\u4f4d\u7f6e\u5c31\u6784\u6210\u6392\u65a5\u4f53\u79ef\u3002\u5728\u6392\u65a5\u4f53\u79ef\u4e2d\u5b58\u5728\u539f\u5b50\u6216\u539f\u5b50\u56e2\u4f1a\u5927\u5927\u964d\u4f4e\u5316\u5408\u7269\u7684\u6d3b\u6027\uff0c\u89c1\u4e0b\u56fe\u3002<\/p>\n<\/p>\n

          \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

          (\u4e03) \u836f\u6548\u7279\u5f81\u7684\u51e0\u4f55\u7ea6\u675f<\/h3>\n

          \u4e00\u4e2a\u5b8c\u6574\u7684\u836f\u6548\u56e2\u6a21\u578b\u4e2d\u9664\u4e86\u5fc5\u987b\u5305\u542b\u836f\u6548\u7279\u5f81\u5143\u7d20(\u5982\u6c22\u952e\u7ed9\u4f53\u3001\u758f\u6c34\u4e2d\u5fc3\u3001\u6b63\u7535\u4e2d\u5fc3\u7b49)\u4e4b\u5916\uff0c\u8fd8\u9700\u8981\u5305\u62ec\u836f\u6548\u7279\u5f81\u5143\u7d20\u4e4b\u95f4\u7684\u7a7a\u95f4\u7ea6\u675f\u3002\u8fd9\u4e9b\u7ea6\u675f\u662f\u6307\u5404\u7279\u5f81\u5143\u7d20\u7684\u4f4d\u7f6e\u7ea6\u675f\uff0c\u5404\u7279\u5f81\u5143\u7d20\u4e4b\u95f4\u7684\u8ddd\u79bb\u3001\u89d2\u5ea6\u3001\u53d6\u5411\u7b49\u3002<\/p>\n

          \u5728\u5e38\u7528\u7684\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u4e2d(\u5982Discovery Studio, Catalyst)\uff0c\u836f\u6548\u7279\u5f81\u5143\u7d20\u53ef\u4ee5\u62bd\u8c61\u4e3a\u70b9\uff08\u6bd4\u5982\u758f\u6c34\u4e2d\u5fc3\u3001\u7535\u8377\u4e2d\u5fc3\uff09\u3001\u7ebf\uff08\u6bd4\u5982\u6c22\u952e\uff09\u3001\u9762\uff08\u6bd4\u5982\u82b3\u73af\u5e73\u9762\uff09\u7684\u5f62\u5f0f\u51fa\u73b0\u3002\u800c\u8fd9\u4e9b\u7279\u5f81\u5143\u7d20\u6216\u5b83\u4eec\u4e4b\u95f4\u51e0\u4f55\u5173\u7cfb\u7684\u7ea6\u675f\u53ef\u4ee5\u91c7\u7528\u591a\u79cd\u5f62\u5f0f\u6765\u5b9e\u73b0\uff0c\u5982\uff1a\u4f4d\u7f6e\u7ea6\u675f\u53ef\u4ee5\u662f\u70b9\u7684\u7a7a\u95f4\u6d3b\u52a8\u8303\u56f4\uff1b\u8ddd\u79bb\u9650\u5236\u53ef\u4ee5\u662f\u70b9\u70b9\u95f4\u7684\u8ddd\u79bb\uff0c\u6216\u70b9\u5230\u7ebf\u7684\u8ddd\u79bb\u3002\u89d2\u5ea6\u9650\u5236\u53ef\u4ee5\u662f\u4e09\u70b9\u7684\u89d2\u5ea6\uff0c\u76f4\u7ebf\u4e0e\u5e73\u9762\u7684\u89d2\u5ea6\uff0c\u6216\u8005\u662f\u5e73\u9762\u4e0e\u5e73\u9762\u7684\u89d2\u5ea6\u7b49(\u53c2\u8003\u56fe1)\u3002\u5176\u4e2d\u8ddd\u79bb\u9650\u5236\u662f\u6700\u4e3a\u5e38\u89c1\u7684\u7ea6\u675f\u5f62\u5f0f\u3002\u4f46\u662f\u4ec5\u4ec5\u9650\u5236\u836f\u6548\u7279\u5f81\u5143\u7d20\u4e4b\u95f4\u7684\u76f8\u5bf9\u8ddd\u79bb\uff0c\u65e0\u6cd5\u53cd\u6620\u5316\u5408\u7269\u7684\u7acb\u4f53\u9009\u62e9\u6027\uff0c\u4e0d\u80fd\u8868\u8fbe\u624b\u6027\u7684\u8981\u6c42\u3002\u56e0\u4e3a\u4e00\u4e2a\u6784\u8c61\u4e2d\u539f\u5b50\u7684\u76f8\u5bf9\u5173\u7cfb\u548c\u5b83\u7684\u955c\u50cf\u662f\u5b8c\u5168\u76f8\u540c\u7684\uff0c\u4f46\u662f\u5b83\u4eec\u7684\u6d3b\u6027\u53ef\u80fd\u5b8c\u5168\u4e0d\u540c\u3002\u6bd4\u5982S\uff0cS\u578b\u7684captopril\u6709ACE\u6291\u5236\u6d3b\u6027\uff08\u4e00\u79cd\u8840\u7ba1\u7d27\u5f20\u7d20\u8f6c\u5316\u9176\u6291\u5236\u5242\uff09\uff0c\u800cR\uff0cR\u578b\u5374\u6ca1\u6709\u6d3b\u6027\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u5c31\u9700\u8981\u6dfb\u52a0\u66f4\u4e3a\u4e25\u683c\u7684\u89d2\u5ea6\u3001\u4e8c\u9762\u89d2\u4ee5\u53ca\u4f4d\u7f6e\u7ea6\u675f\uff0c\u624d\u80fd\u5f97\u5230\u7279\u5f02\u6027\u6bd4\u8f83\u9ad8\u7684\u836f\u6548\u56e2\u6a21\u578b\u3002<\/p>\n<\/p>\n

          \u4e09\u3001\u5e94\u7528<\/h2>\n

          \u5229\u7528\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u4fe1\u606f\u8fdb\u884c\u836f\u7269\u5206\u5b50\u8bbe\u8ba1\u5df2\u7ecf\u6210\u4e3a\u836f\u7269\u5316\u5b66\u9886\u57df\u4e00\u9879\u5e38\u89c4\u7684\u6280\u672f\u3002\u4f9d\u636e \u6240\u4f9d\u8d56\u7ed3\u6784\u7684\u4e0d\u540c(\u53d7\u4f53\u7684\u4e09\u7ef4\u7ed3\u6784\u6216\u8005\u914d\u4f53\u7684\u4e09\u7ef4\u7ed3\u6784)\u836f\u7269\u8bbe\u8ba1\u7684\u65b9\u6cd5\u53c8\u53ef\u4ee5\u5206\u4e3a\u4e24\u79cd \u57fa\u4e8e(\u53d7\u4f53)\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u548c\u57fa\u4e8e\u914d\u4f53\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u3002\u5f53\u53d7\u4f53(\u86cb\u767d\u8d28\u3001\u9176\u6216DNA) \u7684\u4e09\u7ef4\u7ed3\u6784\u5df2\u77e5\u65f6\u53ef\u4ee5\u91c7\u7528\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u91c7\u7528\u5206\u5b50\u5bf9\u63a5\u6216\u4ece\u5934\u8bbe\u8ba1\u6280\u672f\u901a\u8fc7 \u7814\u7a76\u914d\u4f53\u4e0e\u53d7\u4f53\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u4fe1\u606f\u8fdb\u884c\u836f\u7269\u8bbe\u8ba1\u3002\u800c\u5f53\u53d7\u4f53\u7ed3\u6784\u672a\u77e5\u65f6\u5219\u53ef\u4ee5\u901a\u8fc7\u5df2\u77e5\u6d3b \u6027\u7684\u914d\u4f53\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u5efa\u7acb\u6070\u5f53\u7684\u6784\u6548\u5173\u7cfb\u6a21\u578b\u6765\u6307\u5bfc\u8fdb\u884c\u836f\u7269\u5206\u5b50\u7ed3\u6784\u7684\u4f18\u5316\u548c\u6539\u9020 \u8fd9\u79cd\u65b9\u6cd5\u53eb\u505a\u57fa\u4e8e\u914d\u4f53\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u3002\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u5c31\u662f\u4e00\u79cd\u6700\u4e3a\u6770\u51fa\u7684\u57fa\u4e8e\u914d\u4f53\u7ed3 \u6784\u7684\u836f\u7269\u5206\u5b50\u8bbe\u8ba1\u65b9\u6cd5\u3002<\/p>\n

          \u5728\u73b0\u4ee3\u8ba1\u7b97\u5316\u5b66\u4e2d\uff0c\u836f\u6548\u56e2\u7528\u4e8e\u5b9a\u4e49\u5177\u6709\u76f8\u540c\u751f\u7269\u6d3b\u6027\u7684\u4e00\u79cd\u6216\u591a\u79cd\u5206\u5b50\u7684\u57fa\u672c\u7279\u5f81\u3002 \u7136\u540e\u53ef\u4ee5\u641c\u7d22\u4e0d\u540c\u5316\u5b66\u5316\u5408\u7269\u7684\u6570\u636e\u5e93\u4ee5\u5bfb\u627e\u5177\u6709\u4ee5\u76f8\u540c\u76f8\u5bf9\u53d6\u5411\u6392\u5217\u7684\u76f8\u540c\u7279\u5f81\u7684\u66f4\u591a\u5206\u5b50\u3002 Pharmacophores\u4e5f\u88ab\u7528\u4f5c\u5f00\u53d13D-QSAR\u6a21\u578b\u7684\u8d77\u70b9\u3002 \u8fd9\u4e9b\u5de5\u5177\u548c\u201c\u7279\u6743\u7ed3\u6784\u201d\u7684\u76f8\u5173\u6982\u5ff5\uff0c\u201c\u5b9a\u4e49\u4e3a\u80fd\u591f\u901a\u8fc7\u660e\u667a\u7684\u7ed3\u6784\u4fee\u9970\u4e3a\u591a\u4e8e\u4e00\u79cd\u7c7b\u578b\u7684\u53d7\u4f53\u6216\u9176\u9776\u6807\u63d0\u4f9b\u6709\u7528\u914d\u4f53\u7684\u5206\u5b50\u6846\u67b6\u201d\uff0c[3]\u6709\u52a9\u4e8e\u836f\u7269\u53d1\u73b0\u3002<\/p>\n

          \u4f5c\u4e3a\u57fa\u4e8e\u914d\u4f53\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\u4e2d\u7684\u6700\u4e3b\u8981\u7684\u4e24\u79cd\u65b9\u6cd5\uff0c\u5b9a\u91cf\u6784\u6548\u5173\u7cfb\u65b9\u6cd5\u548c\u836f\u6548\u56e2\u6a21\u578b\u6cd5\u3002\u867d\u7136\u90fd\u662f\u4ee5\u914d\u4f53\u5c0f\u5206\u5b50\u7684\u7ed3\u6784\u4f5c\u4e3a\u8d77\u70b9\uff0c\u4f46\u4e8c\u8005\u4e4b\u95f4\u5b58\u5728\u660e\u663e\u7684\u4e0d\u540c\u3002\u5b9a\u91cf\u6784\u6548\u5173\u7cfb\u65b9\u6cd5\u4e00\u822c\u7528\u4e8e\u7814\u7a76\u4e00\u4e9b\u5217\u9aa8\u67b6\u76f8\u540c\u7684\u540c\u7cfb\u5217\u5316\u5408\u7269\uff0c\u6240\u5f97\u5230\u7684\u5b9a\u91cf\u6784\u6548\u5173\u7cfb\u6a21\u578b\u53ea\u9002\u7528\u4e8e\u6307\u5bfc\u8fd9\u4e00\u7cfb\u5217\u5316\u5408\u7269\u7684\u6539\u9020\u548c\u6d3b\u6027\u9884\u6d4b\u3002\u800c\u836f\u6548\u56e2\u7279\u5f81\u662f\u5bf9\u914d\u4f53\u5c0f\u5206\u5b50\u6d3b\u6027\u7279\u5f81\u7684\u62bd\u8c61\u4e0e\u7b80\u5316\u3002\u4e5f\u5c31\u662f\u8bf4\u5236\u836f\u5c0f\u5206\u5b50\u62e5\u6709\u836f\u6548\u56e2\u7279\u5f81\uff0c\u5c31\u53ef\u80fd\u5177\u5907\u67d0\u79cd\u751f\u7269\u6d3b\u6027\uff0c\u800c\u8fd9\u4e9b\u6d3b\u6027\u914d\u4f53\u5206\u5b50\u7684\u7ed3\u6784\u672a\u5fc5\u9700\u8981\u76f8\u540c\uff0c\u56e0\u6b64\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u53ef\u4ee5\u7528\u6765\u5bfb\u627e\u7ed3\u6784\u5168\u65b0\u7684\u5148\u5bfc\u5316\u5408\u7269\u3002<\/p>\n

          \u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u5305\u62ec\u4e24\u4e2a\u5c42\u9762\u7684\u5185\u5bb9\uff1a<\/p>\n

            \n
          1. \u836f\u6548\u56e2\u6a21\u578b\u7684\u6784\u5efa\u3002\u4ece\u4e00\u7cfb\u5217\u6d3b\u6027\u5c0f\u5206\u5b50\u51fa\u53d1\u5f97\u5230\u5408\u9002\u7684\u836f\u6548\u56e2\u6a21\u578b<\/li>\n
          2. \u6570\u636e\u5e93\u641c\u7d22<\/li>\n<\/ol>\n

            \u836f\u6548\u56e2\u6a21\u578b\u7684\u6784\u5efa\u662f\u6307\u4ece\u4e00\u7cfb\u5217\u6d3b\u6027\u5c0f\u5206\u5b50\u51fa\u53d1\u5f97\u5230\u5408\u9002\u7684\u836f\u6548\u56e2\u6a21\u578b\u3002\u800c\u5982\u679c\u60f3\u901a\u8fc7\u836f\u6548\u56e2\u6a21\u578b\u6765\u627e\u5230\u65b0\u7684\u5148\u5bfc\u5316\u5408\u7269\uff0c\u5c31\u9700\u8981\u91c7\u7528\u57fa\u4e8e\u836f\u6548\u56e2\u6a21\u578b\u7684\u6570\u636e\u5e93\u641c\u7d22\u3002\u901a\u8fc7\u6570\u636e\u5e93\u641c\u7d22\u53ef\u4ee5\u5bfb\u627e\u5305\u542b\u7279\u5b9a\u836f\u6548\u56e2\u7279\u5f81\u7684\u5316\u5408\u7269\uff0c\u8fd9\u4e9b\u5177\u6709\u7279\u5b9a\u836f\u6548\u56e2\u7279\u5f81\u7684\u5316\u5408\u7269\u53ef\u80fd\u5177\u6709\u76f8\u5e94\u7684\u751f\u7269\u6d3b\u6027\u3002\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u4f5c\u4e3a\u4e00\u79cd\u53d1\u73b0\u5148\u5bfc\u5316\u5408\u7269\u7684\u6709\u6548\u65b9\u6cd5\uff0c\u5728\u836f\u7269\u7814\u53d1\u9886\u57df\u5df2\u7ecf\u5f97\u5230\u4e86\u5e7f\u6cdb\u7684\u5e94\u7528\u3002\u8fd1\u5e74\u6765\u6587\u732e\u4e5f\u62a5\u9053\u5927\u91cf\u901a\u8fc7\u57fa\u4e8e\u836f\u6548\u56e2\u7684\u6570\u636e\u5e93\u641c\u7d22\u65b9\u6cd5\u627e\u5230\u5148\u5bfc\u5316\u5408\u7269\u7684\u6210\u529f\u5b9e\u4f8b\u3002\u53ef\u4ee5\u9884\u89c1\u968f\u7740\u5c0f\u5206\u5b50\u4e09\u7ef4\u7ed3\u6784\u6570\u636e\u5e93\u4fe1\u606f\u91cf\u7684\u8fc5\u901f\u589e\u52a0\uff0c\u4ee5\u53ca\u8ba1\u7b97\u673a\u6280\u672f\u7684\u5feb\u901f\u53d1\u5c55\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5\u5728\u836f\u7269\u8bbe\u8ba1\u4e2d\u4f1a\u53d7\u5230\u8d8a\u6765\u8d8a\u591a\u7684\u5173\u6ce8\u3002<\/p>\n<\/p>\n

            \u56db\u3001\u836f\u6548\u56e2\u6784\u5efa<\/h2>\n

            \u836f\u6548\u56e2\u6784\u5efa\u662f\u4ece\u4e00\u7ec4\u7ed3\u6784\u591a\u6837\u6027\u7684\u5c0f\u5206\u5b50\u51fa\u53d1\uff0c\u5bfb\u627e\u5176\u5171\u540c\u7684\u836f\u6548 \u56e2\u7279\u5f81\uff0c\u4ece\u800c\u53d1\u73b0\u5f71\u54cd\u751f\u7269\u6d3b\u6027\u7684\u5173\u952e\u56e0\u7d20\uff0c\u4e3a\u836f\u7269\u8bbe\u8ba1\u63d0\u4f9b\u6709\u4ef7 \u503c\u7684\u53c2\u8003\u3002<\/p>\n

            \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n<\/p>\n

            \u4e94\u3001Discovery studio \u591a\u79cd\u521b\u5efa\u836f\u6548\u56e2\u6a21\u578b\u65b9\u6cd5<\/h2>\n

            3D OSAR Pharmacophore Generation<\/h3>\n

            \u4ece\u4e00\u7ec4\u5df2\u77e5\u6d3b\u6027\u503c\u7684\u5206\u5b50\u4e2d\u5bfc\u51fa\u7ed3\u6784\u6d3b\u6027\u5173\u7cfb(SAR)\u836f\u6548\u56e2\u6a21\u578b\u3002\u4f7f\u7528Catalvst HypoGen\u7b97\u6cd5\uff0c\u4ece\u4e00\u7ec4\u5728\u7ed9\u5b9a\u751f\u7269\u9776\u6807\u4e0a\u5177\u6709\u5df2\u77e5\u6d3b\u6027\u503c\u7684\u914d\u4f53\u63a8\u5bfc\u51fa\u836f\u6548\u56e2\u3002<\/p>\n<\/p>\n

            Steric Refinement with Excluded Volumes<\/h3>\n

            \u8be5\u7b97\u6cd5\u8bc6\u522b\u975e\u6d3b\u6027\u914d\u4f53\u5360\u636e\u7684\u7a7a\u95f4\u533a\u57df\uff0c\u5e76\u6709\u7b56\u7565\u5730\u5c06\u8fd9\u4e9b\u533a\u57df\u6392\u9664\u5728\u5916\uff0c\u4ee5\u51cf\u5c11\u53ef\u4ee5\u7ed8\u5236\u836f\u6548\u56e2\u7684\u975e\u6d3b\u6027\u4f53\u7684\u6570\u91cf\u3002<\/p>\n<\/p>\n

            Auto Pharmacophore Generation\uff08\u4ece\u5355\u4e2a\u914d\u4f53\u751f\u6210\u4e00\u7ec4\u9009\u62e9\u6027\u836f\u6548\u56e2\u6a21\u578b\uff09<\/h3>\n

            \u5217\u4e3e\u6240\u6709\u836f\u6548\u56e2\u7684\u7279\u5f81\uff0c\u5bf9\u6240\u6709\u53ef\u80fd\u7684\u836f\u6548\u56e2\u7ec4\u5408\u8fdb\u884c\u8bc4\u5206\uff0c\u5e76\u8fd4\u56de\u6700\u9ad8\u7684\u836f\u6548\u56e2\u3002<\/p>\n

            \u4ece\u8fd9\u4e9b\u7279\u5f81\u4e2d\u5217\u4e3e\u4e86\u4e00\u7ec4\u5019\u9009\u836f\u6548\u56e2\u6a21\u578b\u3002\u9009\u62e9\u9057\u4f20\u51fd\u6570\u8fd1\u4f3c(GFA)\u6a21\u578b\u9884\u6d4b\u7684\u5177\u6709\u6700\u9ad8\u9009\u62e9\u6027\u7684\u836f\u6548\u56e2\u3002\u57fa\u4e8e500\u4e2a\u836f\u6548\u56e2\u6a21\u578b\u7684\u8bad\u7ec3\u96c6\u5efa\u7acb\u4e86\u5177\u6709\u836f\u6548\u56e2\u9009\u62e9\u6027\u7684GFA\u6a21\u578b\u3002<\/p>\n

            \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n<\/p>\n

            Interaction Pharmacophore Generation\uff08\u751f\u6210\u975e\u952e\u76f8\u4e92\u4f5c\u7528\u836f\u6548\u56e2\u6a21\u578b\uff09<\/h3>\n

            \u6839\u636e\u53d7\u4f53\u548c\u914d\u4f53\u4e4b\u95f4\u7684\u975e\u952e\u76f8\u4e92\u4f5c\u7528\u751f\u6210\u4e00\u5957\u9009\u62e9\u6027\u836f\u6548\u56e2\u6a21\u578b\u3002\u5217\u4e3e\u5e76\u8bc4\u5206\u6240\u6709\u836f\u6548\u56e2\u7ec4\u5408\u3002\u8fd4\u56de\u5f97\u5206\u6700\u9ad8\u7684\u836f\u6548\u56e2\u6a21\u578b\u3002<\/p>\n

            \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

            \u5217\u4e3e\u53d7\u4f53\u548c\u914d\u4f53\u4e4b\u95f4\u7684\u975e\u952e\u76f8\u4e92\u4f5c\u7528<\/p>\n

            \u5728\u6bcf\u4e2a\u975e\u952e\u76f8\u4e92\u4f5c\u7528\u7684\u914d\u4f53\u4e0a\u653e\u7f6e\u76f8\u5e94\u7684\u836f\u6548\u56e2\u7279\u5f81<\/p>\n

            \u679a\u4e3e\u4e86\u6240\u6709\u53ef\u80fd\u7684\u836f\u6548\u56e2\u7ec4\u5408<\/p>\n

            \u4f7f\u7528GFA\u6a21\u578b\u6765\u9009\u62e9\u5019\u9009\u836f\u6548\u56e2\u6a21\u578b<\/p>\n

            \u6dfb\u52a0\u6392\u9664\u4f53\u79ef\u6216\u5f62\u72b6\u7ea6\u675f<\/p>\n<\/p>\n

            Common Feature Pharmacophore Generation\uff08\u4ece\u4e00\u7ec4\u914d\u4f53\u751f\u6210\u5171\u540c\u7279\u5f81\u836f\u6548\u56e2\u6a21\u578b\uff09<\/h3>\n

            \u4ece\u4e00\u7ec4\u6d3b\u6027\u914d\u4f53\u751f\u6210\u5171\u540c\u7279\u5f81\u7684\u836f\u6548\u56e2\u8be5\u7b97\u6cd5\u8fd8\u53ef\u4ee5\u9009\u62e9\u6027\u5730\u4f7f\u7528\u6765\u81ea\u975e\u6d3b\u6027\u914d\u4f53\u7684\u4fe1\u606f\u6765\u653e\u7f6e\u6392\u9664\u7684\u4f53\u79ef\u7279\u5f81\u3002<\/p>\n

            \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

             \u4f7f\u7528HipHop\u7b97\u6cd5\u751f\u6210\u5171\u540c\u7279\u5f81\u836f\u6548\u56e2<\/p>\n

            \u8be5\u7b97\u6cd5\u8fd8\u53ef\u4ee5\u9009\u62e9\u4f7f\u7528\u6765\u81ea\u975e\u6d3b\u6027\u914d\u4f53\u7684\u4fe1\u606f\u6765\u653e\u7f6e\u6392\u9664\u7684\u4f53\u79ef\u7279\u5f81\u3002
            HipHop\u662f\u4e00\u79cd\u7528\u4e8e\u8bc6\u522b\u5148\u5bfc\u5316\u5408\u7269\u8f93\u5165\u96c6\u4e2d\u5e38\u89c1\u836f\u6548\u56e2\u7279\u5f81\u7684\u7a0b\u5e8f\u3002\u6700\u591a32\u4e2a\u914d\u4f53\u3002<\/p>\n<\/p>\n

            Ensemble Pharmacophore Generation\uff08\u751f\u6210\u96c6\u5408\u836f\u6548\u56e2\u6a21\u578b\uff09<\/h3>\n

            \u8be5\u65b9\u6848\u4ece\u4e00\u7ec4\u6d3b\u6027\u914d\u4f53\u751f\u6210\u4e00\u7ec4\u836f\u6548\u56e2\u3002\u5229\u7528ROC\u8bc4\u5206\uff0c\u4f7f\u7528\u6d3b\u6027\u914d\u4f53<\/strong><\/span>\u548c<\/strong><\/span>\u975e\u6d3b\u6027\u914d\u4f53<\/strong><\/span>\u521b\u5efa\u548c\u8bc4\u4f30\u836f\u6548\u56e2\u3002\u57fa\u4e8eROC\u8bc4\u5206\uff0c\u4e3a\u6bcf\u4e2a\u6d3b\u6027\u914d\u4f53\u7c07\u9009\u62e9\u6700\u4f73\u7684\u836f\u6548\u56e2\u3002<\/p>\n

            \"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5<\/p>\n

             \u4f7f\u7528HipHop\u4ece\u8f93\u5165\u6d3b\u6027\u914d\u4f53\u4e2d\u751f\u6210\u5177\u6709\u5171\u540c\u7279\u5f81\u7684\u836f\u6548\u56e2\u96c6\u5408\u3002
            1.\u8f93\u5165\u6d3b\u6027\u914d\u4f53\u4f7f\u7528\u836f\u6548\u56e2\u6307\u7eb9\u805a\u7c7b<\/p>\n

            2.\u6bcf\u4e00\u4e2a\u670910\u4e2a\u4ee5\u4e0a\u6210\u5458\u7684\u96c6\u7fa4\u90fd\u521b\u5efa\u836f\u6548\u56e2\u3002<\/p>\n

            3.\u7136\u540e\u5bf9\u6bcf\u4e2a\u836f\u6548\u56e2\u4e0e\u7c07\u4e2d\u7684\u8f93\u5165\u6d3b\u6027\u914d\u4f53\u548c\u8f93\u5165\u975e\u6d3b\u6027\u914d\u4f53\u8fdb\u884c\u7b5b\u9009\u3002\u8fd8\u53ef\u4ee5\u521b\u5efa\u4e00\u4e2a\u5305\u542b\u6240\u6709\u8f93\u5165\u4e3b\u52a8\u914d\u4f53\u7684\u8868\u3002<\/p>\n

            4.\u62a5\u544a\u6bcf\u4e2a\u65cf\u7684\u6700\u9ad8\u8bc4\u5206\u836f\u6548\u56e2(\u8bc4\u5206\u4f7f\u7528AUC ROC\u503c\u8ba1)\u3002<\/p>\n<\/p>\n

            \u5982\u4f55\u4f7f\u7528Discovery Studio\u521b\u5efa\u5177\u6709\u9884\u6d4b\u836f\u7269\u6d3b\u6027\u76843D QSAR\u836f\u6548\u56e2\u6a21\u578b_\u54d4\u54e9\u54d4\u54e9_bilibili<\/p>\n

            \u30105.7.2\u3011\u836f\u6548\u56e2(Pharmacophore\u3001QASR) - Sam' Note<\/p>\n","protected":false},"excerpt":{"rendered":"\u836f\u6548\u56e2\u6a21\u578b\u6784\u5efa_\u6307\u6807\u4f53\u7cfb\u7684\u6784\u5efa\u65b9\u6cd5\u4e00\u7c7b\u662f\u5177\u6709\u76f8\u540c\u836f\u7406\u4f5c\u7528\u7684\u7c7b\u4f3c\u7269\uff0c\u5b83\u4eec\u5177\u6709\u67d0\u79cd\u57fa\u672c\u7ed3\u6784\uff0c\u5373\u76f8\u540c\u7684\u5316\u5b66\u7ed3\u6784\u90e8\u5206\u5982\u78fa\u80fa\u7c7b\u836f...","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[],"tags":[],"_links":{"self":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts\/8645"}],"collection":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/comments?post=8645"}],"version-history":[{"count":0,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts\/8645\/revisions"}],"wp:attachment":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/media?parent=8645"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/categories?post=8645"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/tags?post=8645"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}