A LINEAR MOLECULAR SIMILARITY INDEX

被引：18

作者：

REYNOLDS, CA

BURT, C

RICHARDS, WG

机构：

[1] UNIV ESSEX,DEPT CHEM & BIOL CHEM,WIVENHOE PK,COLCHESTER CO4 3SQ,ESSEX,ENGLAND

[2] UNIV OXFORD,OXFORD CTR MOLEC SCI,OXFORD OX1 3QZ,ENGLAND

[3] UNIV OXFORD,PHYS CHEM LAB,OXFORD OX1 3QZ,ENGLAND

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1992年 / 11卷 / 01期

关键词：

MOLECULAR SIMILARITY; DRUG DESIGN; ELECTROSTATIC POTENTIAL;

D O I：

10.1002/qsar.19920110106

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Molecular similarity is a tool for rationalising the biological activities of potential drug molecules. The most useful form of molecular similarity calculations are usually based upon the molecular electrostatic potential and generally use formulae due to Carbo or Hodgkin but these formulae do not give a similarity index which varies linearly with molecular electrostatic potential. Consequently, a new linear index has been proposed and the potential advantages of this index are discussed.

引用

页码：34 / 35

页数：2

共 6 条

[1]

BURT C, UNPUB J MED CHEM

[2]

BURT C, UNPUB J COMPUT CHEM

[3] HOW SIMILAR IS A MOLECULE TO ANOTHER - AN ELECTRON-DENSITY MEASURE OF SIMILARITY BETWEEN 2 MOLECULAR-STRUCTURES [J].