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QSAR STUDIES ON DERIVATIVES OF RESVERATROL.
QSAR STUDIES ON DERIVATIVES OF RESVERATROL.
- 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]
- Subjects :
- QSAR models
CHEMICAL derivatives
RESVERATROL
ALGORITHMS
TOPOLOGY
COMPUTER software
Subjects
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