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Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of
K H Kim1, G Greco, E Novellino
1Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, IL 60064.
Journal of Computer-Aided Molecular Design
|June 1, 1993
Abstract:
The results of the GRID-Comparative Molecular Field Analysis (CoMFA) were compared with those of the SYBYL-CoMFA in a study of benzodiazepines. The results demonstrate that the hydrogen bonding function using the GRID H2O probe in a CoMFA can successfully describe the hydrophobic effects of substituents without any bias or preconcept of their effects in the development.