THE APPLICATION OF MOLECULAR SIMILARITY CALCULATIONS

被引：105

作者：

BURT, C

RICHARDS, WG

HUXLEY, P

机构：

[1] PHYS CHEM LAB,S PARKS RD,OXFORD OX1 3QZ,ENGLAND

[2] CIBA GEIGY AG,CH-4002 BASEL,SWITZERLAND

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 10期

关键词：

D O I：

10.1002/jcc.540111004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A prescription for applying the method of molecular similarity calculations based on electrostatic potentials and fields is developed by consideration of a typical structure‐activity series. Firm conclusions are drawn about the nature of the grid of points surrounding the molecules and about the choice of geometry, but options for point charges are less clearcut. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：1139 / 1146

页数：8

共 23 条

[1]

ALINGER NL, 1977, J AM CHEM SOC, V99, P8127

[2] QUANTITATIVE MEASURES OF SIMILARITY BETWEEN PHARMACOLOGICALLY ACTIVE COMPOUNDS [J].