MOLECULAR-SURFACE COMPARISON .2. SIMILARITY OF ELECTROSTATIC VECTOR-FIELDS IN DRUG DESIGN

被引：16

作者：

BLANEY, FE ^{[1
]}

EDGE, C ^{[1
]}

PHIPPEN, RW ^{[1
]}

机构：

[1] IBM UNITED KINGDOM LTD,WINCHESTER,HANTS,ENGLAND

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1995年 / 13卷 / 03期

关键词：

MOLECULAR SIMILARITY; MOLECULAR COMPARISON; MOLECULAR GRAPHICS; ELECTROSTATIC FIELDS; VECTOR PROPERTIES; GNOMONIC PROJECTION; BENZODIAZEPINE AGONISTS; 5-HT3; ANTAGONISTS;

D O I：

10.1016/0263-7855(95)00015-X

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

In the first article of this series(1) a real-time graphics method was described for molecular similarity of scalar properties. This has now been extended for the comparison of molecular vector properties, most notably electrostatic field. A comparison of the various techniques of calculating fields is presented that includes a new method based on natural orbital fitted point charges. In the two examples described, namely, a series of benzodiazepine agonists and a set of serotonin 5-HT3 antagonists, the program has been shown to produce useful pharmacophoric overlaps that can be used in the design of novel therapeutic agents.

引用

页码：165 / 174

页数：10

共 29 条

[1] CHARGE CALCULATIONS IN MOLECULAR MECHANICS .9. A GENERAL PARAMETERIZATION OF THE SCHEME FOR SATURATED HALOGEN, OXYGEN AND NITROGEN-COMPOUNDS [J].