APPROXIMATE MOLECULAR ELECTROSTATIC POTENTIAL COMPUTATIONS - APPLICATIONS TO QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS

Authors
KIREEV DB FETISOV VI ZEFIROV NS
Citation
Db. Kireev et al., APPROXIMATE MOLECULAR ELECTROSTATIC POTENTIAL COMPUTATIONS - APPLICATIONS TO QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS, Journal of molecular structure. Theochem, 110(2), 1994, pp. 143-150
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
110
Issue
2
Year of publication
1994
Pages
143 - 150
Database
ISI
SICI code
0166-1280(1994)110:2<143:AMEPC->2.0.ZU;2-A
Abstract
Two new methods for calculating molecular electrostatic potentials are considered, taking into account QSAR requirements. The first of these is based on quantum chemical approximations; the other uses the topol ogy of molecules. A program for displaying potential contour maps gene rated by various methods is presented. Examples of the successful use of these methods are given.