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cloudsea163

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[交流] 【求助】QSAR的计算问题

在QSAR的计算中，描述符计算出来后，我看文献中报道采用启发式算法对描述符进行筛选，请问启发式筛选描述符是如何进行，求各位指点一下

[ Last edited by lei0736 on 2009-11-25 at 14:09 ]

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路漫漫其修远兮，吾将上下而求索！

1楼 2009-06-13 18:39:43

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xuefei06(金币+2,VIP+0):3Q！ 6-13 18:57
cloudsea163(金币+2,VIP+0): 6-14 19:02
cloudsea163(金币+2):谢谢 2010-02-27 15:22

CODESSA网站找到的：
The heuristic method for descriptor selection proceeds with a pre-selection of descriptors by sequentially eliminating descriptors that do not match any of the following criteria: (i) Fisher F-criteria greater than 1.0; (ii) R2 value less than a value defined at the start; (iii) Student’s t-criterion less than a defined value; (iv) duplicate descriptors having a higher squared intercorrelation coefficient than a predetermined level (retaining the descriptor with higher R2 with reference to the property). The descriptors that remain are then listed in decreasing order of correlation coefficients when used in global search for 2-parameter correlations. Each significant 2-parameter correlation by F-criteria is recursively expanded to an n-parameter correlation till the normalized F-criteria remains greater than the startup value. The best N correlations by R2, as well as by F-criterion, are saved.