USE OF THE HYDROGEN-BOND POTENTIAL FUNCTION IN A COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) ON A SET OF BENZODIAZEPINES

Authors
KIM KH GRECO G NOVELLINO E SILIPO C VITTORIA A
Citation
Kh. Kim et al., USE OF THE HYDROGEN-BOND POTENTIAL FUNCTION IN A COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) ON A SET OF BENZODIAZEPINES, Journal of computer-aided molecular design, 7(3), 1993, pp. 263-280
Citations number
25
Categorie Soggetti
Biology
Journal title
Journal of computer-aided molecular design → ACNP
ISSN journal
0920654X
Volume
7
Issue
3
Year of publication
1993
Pages
263 - 280
Database
ISI
SICI code
0920-654X(1993)7:3<263:UOTHPF>2.0.ZU;2-8
Abstract
The results of the GRID-Comparative Molecular Field Analysis (CoMFA) w ere compared with those of the SYBYL-CoMFA in a study of benzodiazepin es. The results demonstrate that the hydrogen bonding function using t he GRID H2O probe in a CoMFA can successfully describe the hydrophobic effects of substituents without any bias or preconcept of their effec ts in the development.