On the Stability of CoMFA Models

Abrupt, smooth, and box methods for the calculation of electrostatic and steric field values in the comparative molecular field analysis (CoMFA) 3D QSAR technique are assessed on three diverse data sets of medicinal chemistry interest. While the standard CoMFA settings are robust to small changes in...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2004-07, Vol.44 (4), p.1294-1300
Main Authors: Melville, James L, Hirst, Jonathan D
Format: Article
Language:English
Subjects:
Chemicals
Chemistry
Computer science
Data analysis
Methods
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Summary:Abrupt, smooth, and box methods for the calculation of electrostatic and steric field values in the comparative molecular field analysis (CoMFA) 3D QSAR technique are assessed on three diverse data sets of medicinal chemistry interest. While the standard CoMFA settings are robust to small changes in the position of the lattice, superior results may sometimes be obtained by use of only one field. However, if only the electrostatic field is used, then sometimes large differences between models are apparent. This appears to be due to a lack of column dropping, and these difficulties can be remedied by use of the box method.
ISSN:0095-2338
1549-9596
1549-960X
1520-5142
DOI:10.1021/ci049944o