Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines.
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.
Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, IL 60064.
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Kim
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Greco
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Novellino
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Silipo
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Vittoria
D001569:Benzodiazepines / Q000737:chemistry* / Q000494:pharmacology; D015195:Drug Design; D004563:Electrochemistry; D006860:Hydrogen Bonding; D008956:Models, Chemical; D012984:Software; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D001569:Benzodiazepines