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QSAR STUDIES ON DERIVATIVES OF RESVERATROL.

QSAR STUDIES ON DERIVATIVES OF RESVERATROL.

Authors :
HARSA, ALEXANDRA M.
HARSA, TEODORA E.
DIUDEA, MIRCEA V.
Source :
Studia Universitatis Babes-Bolyai, Chemia; Dec2014, Vol. 59 Issue 4, p171-182, 12p
Publication Year :
2014

Abstract

A set of 40 resveratrol derivatives, downloaded from the PubChem database, was submitted to a QSAR study, following Diudea's algorithm, involving the hypermolecule concept, in a procedure similar to that of the „alignment“ of drug molecules to the biological receptors. The best models describing log P of this set of resveratrols were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The structures have been optimized at HF 6-31G(d,p) level of theory. Topological indices have been computed by TOPOCLUJ software. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
12247154
Volume :
59
Issue :
4
Database :
Complementary Index
Journal :
Studia Universitatis Babes-Bolyai, Chemia
Publication Type :
Academic Journal
Accession number :
100422807