![\"\u73af\u4fdd\u5de5\u7a0b\u5e08\u7528\u4ec0\u4e48\u8f6f\u4ef6\u5237\u9898\uff1f\u63a8\u8350\u51e0\u6b3e\u9002\u5408\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u5237\u9898\u8f6f\u4ef6\"](\"https:\/\/www.720o.cn\/wp-content\/uploads\/2023\/06\/q0oU370687.jpg\" "\\"\u73af\u4fdd\u5de5\u7a0b\u5e08\u7528\u4ec0\u4e48\u8f6f\u4ef6\u5237\u9898\uff1f\u63a8\u8350\u51e0\u6b3e\u9002\u5408\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u5237\u9898\u8f6f\u4ef6\\"")
<\/p>\n\u6458\u8981\uff1a<\/p>\n
\u73af\u4fdd\u5de5\u7a0b\u5e08\u9700\u8981\u5728\u5237\u9898\u4e2d\u63d0\u9ad8\u81ea\u5df1\u7684\u6280\u80fd\u548c\u77e5\u8bc6\u6c34\u5e73\uff0c\u800c\u4f7f\u7528\u5408\u9002\u7684\u8f6f\u4ef6\u662f\u5237\u9898\u8fc7\u7a0b\u4e2d\u7684\u91cd\u8981\u95ee\u9898\u3002\u672c\u6587\u5c06\u4ecb\u7ecd\u51e0\u6b3e\u9002\u5408\u73af\u4fdd\u5de5\u7a0b\u5e08\u4f7f\u7528\u7684\u5237\u9898\u8f6f\u4ef6\uff0c\u5305\u62ec\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u804c\u4e1a\u7279\u70b9\u3001\u8f6f\u4ef6\u7684\u4f18\u70b9\u548c\u7f3a\u70b9\u7b49\u65b9\u9762\uff0c\u5e76\u5bf9\u8f6f\u4ef6\u505a\u51fa\u8be6\u7ec6\u7684\u4ecb\u7ecd\u548c\u8bc4\u8ff0\u3002<\/p>\n
\u6b63\u6587\uff1a<\/p>\n
\u4e00\u3001\u8f6f\u4ef6\u7684\u804c\u4e1a\u5339\u914d\u6027<\/p>\n
\u73af\u4fdd\u5de5\u7a0b\u5e08\u662f\u5728\u73af\u5883\u4fdd\u62a4\u548c\u6cbb\u7406\u9886\u57df\u4ece\u4e8b\u5de5\u7a0b\u8bbe\u8ba1\u3001\u5efa\u8bbe\u3001\u54a8\u8be2\u3001\u7ba1\u7406\u7b49\u5de5\u4f5c\u7684\u4e13\u4e1a\u4eba\u5458\u3002\u56e0\u6b64\uff0c\u9700\u8981\u4f7f\u7528\u9002\u5408\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u5237\u9898\u8f6f\u4ef6\uff0c\u4ee5\u63d0\u9ad8\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u4e13\u4e1a\u7d20\u8d28\u3002\u6bd4\u5982CEEP\u3001JZB\u548cPREDICT\u7b49\u8f6f\u4ef6\uff0c\u5728\u73af\u4fdd\u9886\u57df\u4e2d\u5e94\u7528\u5e7f\u6cdb\u3002\u540c\u65f6\uff0c\u8fd8\u53ef\u4ee5\u4f7f\u7528MATLAB\u548cSPSS\u7b49\u8f6f\u4ef6\u6765\u5206\u6790\u548c\u89e3\u51b3\u73af\u4fdd\u95ee\u9898\u3002<\/p>\n
\uff08\u4e00\uff09CEEP\u8f6f\u4ef6<\/p>\n
CEEP\u8f6f\u4ef6\u662f\u7531\u7f8e\u56fd\u80fd\u6e90\u90e8\u6d77\u6d0b\u7cfb\u7edf\u7814\u7a76\u6240\u5f00\u53d1\u7684\u4e00\u6b3e\u6cb9\u6c61\u6d12\u843d\u6a21\u62df\u8f6f\u4ef6\uff0c\u9002\u7528\u4e8e\u6a21\u62df\u6cb9\u6c61\u5728\u6d77\u6d0b\u73af\u5883\u4e2d\u7684\u6d41\u52a8\u548c\u4f20\u8f93\u8fc7\u7a0b\u3002\u8be5\u8f6f\u4ef6\u53ef\u4ee5\u6a21\u62df\u6ea2\u6cb9\u4e8b\u6545\uff0c\u8bc4\u4f30\u6cb9\u6c61\u5371\u5bb3\u548c\u635f\u5931\uff0c\u5bf9\u73af\u4fdd\u5de5\u7a0b\u5e08\u8fdb\u884c\u804c\u4e1a\u6280\u80fd\u65b9\u9762\u7684\u63d0\u9ad8\u548c\u57f9\u8bad\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002<\/p>\n
\uff08\u4e8c\uff09JZB\u8f6f\u4ef6<\/p>\n
JZB\u8f6f\u4ef6\u662f\u4e00\u6b3e\u73af\u5883\u4fe1\u606f\u7ba1\u7406\u7cfb\u7edf\uff0c\u80fd\u591f\u8fdb\u884c\u73af\u5883\u8bc4\u4f30\u3001\u76d1\u6d4b\u3001\u6570\u636e\u7ba1\u7406\u3001\u5206\u6790\u548c\u62a5\u544a\u7b49\u5de5\u4f5c\u3002\u8be5\u8f6f\u4ef6\u53ef\u7528\u4e8e\u73af\u5883\u8d28\u91cf\u8bc4\u4f30\u548c\u73af\u5883\u5f71\u54cd\u8bc4\u4ef7\uff0c\u4e5f\u53ef\u4ee5\u7528\u4e8e\u6c34\u3001\u571f\u58e4\u3001\u5927\u6c14\u7b49\u73af\u5883\u56e0\u7d20\u7684\u76d1\u6d4b\u3002\u56e0\u6b64\uff0c\u5bf9\u5e94\u8058\u73af\u4fdd\u5de5\u7a0b\u5e08\u7b49\u76f8\u5173\u5c97\u4f4d\u7684\u6c42\u804c\u8005\u63d0\u9ad8\u804c\u4e1a\u6280\u80fd\u548c\u589e\u5f3a\u7ade\u4e89\u529b\u5927\u6709\u88e8\u76ca\u3002<\/p>\n
\uff08\u4e09\uff09PREDICT\u8f6f\u4ef6<\/p>\n
PREDICT\u8f6f\u4ef6\u662f\u7531NCP\u548cUL\u516c\u53f8\u5171\u540c\u63a8\u51fa\u7684\u4e94\u9879\u5316\u5b66\u7269\u8d28\u7b5b\u67e5\u5de5\u5177\u5957\u4ef6\u3002\u8be5\u5957\u4ef6\u5305\u62ecPREDICT QSAR\u3001PREDICT FATE\u3001PREDICT 2D\u3001PREDICT 3D\u548cPREDICT Batch\u7b49\u4e94\u4e2a\u8f6f\u4ef6\u6a21\u5757\u3002PREDICT QSAR\u662f\u4e00\u6b3e\u57fa\u4e8e\u91cf\u5316\u7ed3\u6784-\u6d3b\u6027\u5173\u7cfb\u7406\u8bba\u7684\u6bd2\u6027\u9884\u6d4b\u8f6f\u4ef6\uff0c\u53ef\u4ee5\u7528\u4e8e\u7b5b\u67e5\u6f5c\u5728\u6709\u5bb3\u7269\u8d28\uff0c\u5bf9\u73af\u5883\u4fdd\u62a4\u7814\u7a76\u548c\u5316\u5b66\u54c1\u5b89\u5168\u8bc4\u4ef7\u7b49\u65b9\u9762\u5177\u6709\u4e00\u5b9a\u610f\u4e49\u3002<\/p>\n
\uff08\u56db\uff09MATLAB\u8f6f\u4ef6<\/p>\n
MATLAB\u662f\u4e00\u79cd\u5e38\u89c1\u7684\u79d1\u5b66\u8ba1\u7b97\u8f6f\u4ef6\uff0c\u53ef\u4ee5\u8fdb\u884c\u6570\u5b66\u5efa\u6a21\u3001\u6570\u636e\u5206\u6790\u3001\u4fe1\u53f7\u5904\u7406\u548c\u56fe\u50cf\u5904\u7406\u7b49\u5de5\u4f5c\u3002\u5728\u73af\u4fdd\u65b9\u9762\uff0cMATLAB\u53ef\u4ee5\u7528\u4e8e\u5904\u7406\u73af\u5883\u6570\u636e\u3001\u566a\u58f0\u5206\u6790\u548c\u76ee\u6807\u68c0\u6d4b\u7b49\u5de5\u4f5c\uff0c\u5bf9\u73af\u4fdd\u5de5\u7a0b\u5e08\u52a0\u5f3a\u6570\u636e\u5206\u6790\u80fd\u529b\u548c\u73af\u5883\u4eff\u771f\u6280\u672f\u7b49\u65b9\u9762\u7684\u63d0\u9ad8\u5927\u6709\u88e8\u76ca\u3002<\/p>\n
\uff08\u4e94\uff09SPSS\u8f6f\u4ef6<\/p>\n
SPSS\u662f\u4e00\u6b3e\u5546\u4e1a\u5316\u7684\u6570\u636e\u7edf\u8ba1\u548c\u5206\u6790\u8f6f\u4ef6\uff0c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u793e\u4f1a\u79d1\u5b66\u7814\u7a76\u548c\u5546\u4e1a\u5206\u6790\u3002\u5728\u73af\u4fdd\u9886\u57df\u4e2d\uff0c\u53ef\u7528\u4e8e\u73af\u5883\u6570\u636e\u5206\u6790\u3001\u9700\u6c42\u5206\u6790\u548c\u73af\u5883\u8c03\u67e5\u7b49\u5de5\u4f5c\u3002\u56e0\u6b64\uff0c\u5bf9\u4ece\u4e8b\u73af\u5883\u7ba1\u7406\u3001\u5de5\u7a0b\u8bbe\u8ba1\u3001\u73af\u5883\u76d1\u6d4b\u548c\u73af\u5883\u516c\u5171\u6cbb\u7406\u7684\u73af\u5883\u5de5\u7a0b\u4eba\u5458\u8fdb\u884c\u804c\u4e1a\u6280\u80fd\u57f9\u8bad\u548c\u63d0\u9ad8\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002<\/p>\n
\u4e8c\u3001\u8f6f\u4ef6\u7684\u4f18\u7f3a\u70b9<\/p>\n
\u73af\u4fdd\u5de5\u7a0b\u5e08\u4f7f\u7528\u8f6f\u4ef6\u5237\u9898\u53ef\u4ee5\u6709\u6548\u63d0\u5347\u81ea\u5df1\u7684\u804c\u4e1a\u6280\u80fd\u548c\u77e5\u8bc6\u6c34\u5e73\uff0c\u4f46\u6bcf\u4e2a\u8f6f\u4ef6\u76f8\u5e94\u7684\u4f18\u7f3a\u70b9\u4e5f\u9700\u8981\u8003\u8651\u5230\u3002\u6bd4\u5982CEEP\u8f6f\u4ef6\u548cJZB\u8f6f\u4ef6\u64cd\u4f5c\u8f83\u4e3a\u590d\u6742\uff0c\u9700\u8981\u5177\u5907\u8f83\u9ad8\u7684\u8ba1\u7b97\u673a\u5e94\u7528\u80fd\u529b\u548c\u73af\u4fdd\u4e13\u4e1a\u77e5\u8bc6\uff1bPREDICT\u8f6f\u4ef6\u867d\u7136\u529f\u80fd\u5f3a\u5927\uff0c\u4f46\u9700\u8981\u638c\u63e1\u76f8\u5173\u7684\u7269\u7406\u5316\u5b66\u5de5\u7a0b\u77e5\u8bc6\uff1bMATLAB\u548cSPSS\u8f6f\u4ef6\u9700\u8981\u8f83\u9ad8\u7684\u6570\u636e\u5206\u6790\u548c\u7edf\u8ba1\u5b66\u77e5\u8bc6\u3002\u56e0\u6b64\uff0c\u9700\u8981\u73af\u4fdd\u5de5\u7a0b\u5e08\u6839\u636e\u81ea\u8eab\u7684\u804c\u4e1a\u7279\u70b9\u548c\u6280\u80fd\u6c34\u5e73\u9009\u62e9\u9002\u5408\u81ea\u5df1\u7684\u8f6f\u4ef6\u3002<\/p>\n
\u4e09\u3001\u8f6f\u4ef6\u7684\u5e94\u7528\u6848\u4f8b<\/p>\n
\uff08\u4e00\uff09CEEP\u8f6f\u4ef6\uff1a\u5e94\u7528\u4e8e\u6cb9\u6c61\u6d12\u843d\u6a21\u62df<\/p>\n
CEEP\u8f6f\u4ef6\u53ef\u4ee5\u7528\u4e8e\u6a21\u62df\u6ea2\u6cb9\u4e8b\u6545\u7684\u5f71\u54cd\u548c\u8bc4\u4f30\u6ea2\u6cb9\u4e8b\u4ef6\u7684\u635f\u5931\uff0c\u4e3a\u73af\u4fdd\u5de5\u7a0b\u5e08\u7684\u6cb9\u6c61\u6cbb\u7406\u548c\u5e94\u6025\u54cd\u5e94\u63d0\u4f9b\u91cd\u8981\u4f9d\u636e\u3002\u4f8b\u59822010\u5e74\u58a8\u897f\u54e5\u6e7e\u6f0f\u6cb9\u4e8b\u4ef6\uff0c\u73af\u4fdd\u5de5\u7a0b\u5e08\u4f7f\u7528CEEP\u8f6f\u4ef6\u8bc4\u4f30\u4e86\u6cb9\u6c61\u5728\u6c34\u4e2d\u7684\u884c\u4e3a\u548c\u6269\u6563\u8d8b\u52bf\u7b49\uff0c\u4ece\u800c\u5236\u5b9a\u4e86\u6700\u4f73\u7684\u5e94\u6025\u54cd\u5e94\u63aa\u65bd\u3002<\/p>\n
\uff08\u4e8c\uff09JZB\u8f6f\u4ef6\uff1a\u5e94\u7528\u4e8e\u73af\u5883\u8d28\u91cf\u8bc4\u4ef7<\/p>\n
JZB\u8f6f\u4ef6\u53ef\u4ee5\u7528\u4e8e\u73af\u5883\u8d28\u91cf\u8bc4\u4ef7\u548c\u73af\u5883\u76d1\u6d4b\u6570\u636e\u7ba1\u7406\u7b49\u5de5\u4f5c\u3002\u4f8b\u5982\uff0c\u5bf9\u4e8e\u4e00\u5ea7\u5316\u5de5\u5382\u7684\u73af\u5883\u6c61\u67d3\u95ee\u9898\uff0c\u73af\u4fdd\u5de5\u7a0b\u5e08\u53ef\u4ee5\u4f7f\u7528JZB\u8f6f\u4ef6\u5bf9\u6709\u5bb3\u7269\u8d28\u63a7\u5236\u548c\u6cbb\u7406\u6548\u679c\u8fdb\u884c\u8bc4\u4f30\u3002\u540c\u65f6\uff0c\u4e5f\u53ef\u4ee5\u4f7f\u7528\u8be5\u8f6f\u4ef6\u5bf9\u6c61\u67d3\u63a7\u5236\u548c\u7ba1\u7406\u63aa\u65bd\u63d0\u51fa\u6539\u8fdb\u5efa\u8bae\u3002<\/p>\n
\uff08\u4e09\uff09PREDICT\u8f6f\u4ef6\uff1a\u5e94\u7528\u4e8e\u6bd2\u6027\u8bc4\u4f30\u548c\u5316\u5b66\u7269\u8d28\u5b89\u5168\u6027\u5206\u6790<\/p>\n
PREDICT\u8f6f\u4ef6\u53ef\u4ee5\u7528\u4e8e\u5316\u5b66\u7269\u8d28\u7684\u6279\u91cf\u7b5b\u67e5\u548c\u6bd2\u6027\u8bc4\u4f30\u3002\u4f8b\u5982\uff0c\u4e00\u5bb6\u5316\u5de5\u4f01\u4e1a\u7684\u751f\u4ea7\u4e2d\u4f1a\u6d89\u53ca\u5230\u8bb8\u591a\u5316\u5b66\u7269\u8d28\u7684\u4f7f\u7528\uff0c\u73af\u4fdd\u5de5\u7a0b\u5e08\u53ef\u4ee5\u5229\u7528PREDICT\u8f6f\u4ef6\u5bf9\u8fd9\u4e9b\u5316\u5b66\u7269\u8d28\u7684\u5b89\u5168\u6027\u8fdb\u884c\u8bc4\u4f30\u548c\u5206\u6790\u3002<\/p>\n
\uff08\u56db\uff09MATLAB\u8f6f\u4ef6\uff1a\u5e94\u7528\u4e8e\u73af\u5883\u6570\u636e\u5904\u7406\u548c\u4eff\u771f<\/p>\n
MATLAB\u53ef\u4ee5\u7528\u4e8e\u5904\u7406\u73af\u5883\u6570\u636e\u3001\u73af\u5883\u566a\u58f0\u5206\u6790\u548c\u4eff\u771f\u7b49\u5de5\u4f5c\u3002\u4f8b\u5982\uff0c\u5bf9\u4e8e\u4e00\u4e2a\u57ce\u5e02\u7684\u566a\u58f0\u6c61\u67d3\u95ee\u9898\uff0c\u73af\u4fdd\u5de5\u7a0b\u5e08\u53ef\u4ee5\u4f7f\u7528MATLAB\u8f6f\u4ef6\u5904\u7406\u73af\u5883\u566a\u58f0\u6570\u636e\uff0c\u5e2e\u52a9\u8bc4\u4f30\u566a\u58f0\u6c61\u67d3\u548c\u566a\u58f0\u6cbb\u7406\u6548\u679c\uff0c\u4ece\u800c\u5236\u5b9a\u66f4\u79d1\u5b66\u7684\u566a\u58f0\u6cbb\u7406\u63aa\u65bd\u3002<\/p>\n
<\/p>\n
\uff08\u4e94\uff09SPSS\u8f6f\u4ef6\uff1a\u5e94\u7528\u4e8e\u73af\u5883\u6570\u636e\u7edf\u8ba1\u4e0e\u5206\u6790<\/p>\n
SPSS\u53ef\u4ee5\u7528\u4e8e\u73af\u5883\u6570\u636e\u7edf\u8ba1\u548c\u5206\u6790\uff0c\u5bf9\u4e8e\u73af\u5883\u8c03\u67e5\u548c\u73af\u5883\u9700\u6c42\u5206\u6790\u6709\u91cd\u8981\u4f5c\u7528\u3002\u4f8b\u5982\uff0c\u5bf9\u4e8e\u4e00\u4e2a\u57ce\u5e02\u7684\u6c61\u6c34\u5904\u7406\u5382\u9879\u76ee\uff0c\u73af\u4fdd\u5de5\u7a0b\u5e08\u53ef\u4ee5\u4f7f\u7528SPSS\u8f6f\u4ef6\u8fdb\u884c\u5e02\u573a\u9700\u6c42\u5206\u6790\u548c\u7528\u6237\u8c03\u67e5\uff0c\u5e76\u5bf9\u5904\u7406\u5382\u7684\u8bbe\u8ba1\u548c\u5efa\u8bbe\u63d0\u51fa\u66f4\u5408\u7406\u7684\u5efa\u8bae\u548c\u65b9\u6848\u3002<\/p>\n
\u7ed3\u8bba\uff1a<\/p>\n
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