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Single and domain mode variable selection in 3D QSAR applications

✍ Scribed by Ulf Norinder

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 580 KB
Volume: 10
Category: Article
ISSN: 0886-9383
DOI: 10.1002/(sici)1099-128x(199603)10:2<95::aid-cem407>3.0.co;2-m

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✦ Synopsis

This paper describes variable selection of grid based 3D QSAR investigations. Three steroid data sets were studied using GOLPE like variable selection as well as variable selection with contiguous domains (boxes). The predictivity of the selected variable models of the training sets was in all cases improved compared with the corresponding original models using all variables. However, the predictivity of the test sets was in a few cases only marginally improved by variable selection. Domain-based variable selection did not improve the predictivity of the external test sets.

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