MOLECULAR SIMILARITY FROM ATOMIC ELECTROSTATIC MULTIPOLE COMPARISONS - APPLICATION TO ANTI-HIV DRUGS

被引：9

作者：

BURGESS, EM ^{[1
]}

RUELL, JA ^{[1
]}

ZALKOW, LH ^{[1
]}

HAUGWITZ, RD ^{[1
]}

机构：

[1] NCI, DRUG SYNTH & CHEM BRANCH, ROCKVILLE, MD 20852 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1995年 / 38卷 / 10期

关键词：

D O I：

10.1021/jm00010a007

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A procedure is presented for the rapid calculation of the similarity between a pair of molecules based on atomic electrostatic multipole comparison. The multipoles are derived from semiempirical SCF wave functions, and the results obtained compare favorably with ab initio results. The method is illustrated by correlating the similarity and anti-HIV-1 activity of a series of azo compounds. Some generalizations are presented on the structure-activity relationships which are based on the atomic multipole distribution in the azo compounds.

引用

页码：1635 / 1640

页数：6

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