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

被引：18

作者：

KIM, KH

GRECO, G

NOVELLINO, E

SILIPO, C

VITTORIA, A

机构：

[1] Computer Assisted Molecular Design, Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, 60064, IL

[2] Dipartimento di Chimica Farmaceutica e Tossicologica, Università di Napoli, Naples

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1993年 / 7卷 / 03期

关键词：

3D-QSAR; COMFA; GRID; HYDROGEN-BOND POTENTIAL; PARTIAL LEAST SQUARES; HYDROPHOBICITY; BENZODIAZEPINE;

D O I：

10.1007/BF00125502

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：263 / 280

页数：18

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