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SMILES‐Based QSAR Models for the Calcium Channel‐Antagonistic Effect of 1,4‐Dihydropyridines
Author(s) -
Veselinović Aleksandar M.,
Milosavljević Jovana B.,
Toropov Andrey A.,
Nikolić Goran M.
Publication year - 2013
Publication title -
archiv der pharmazie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.468
H-Index - 61
eISSN - 1521-4184
pISSN - 0365-6233
DOI - 10.1002/ardp.201200373
Subject(s) - quantitative structure–activity relationship , monte carlo method , representation (politics) , calcium channel , chemistry , biological system , software , channel (broadcasting) , molecular descriptor , computer science , algorithm , calcium , mathematics , stereochemistry , statistics , computer network , programming language , organic chemistry , political science , law , biology , politics
The activity of 72 1,4-dihydropyridines as calcium channel antagonists was examined. The simplified molecular input-line entry system (SMILES) was used as representation of the molecular structure of the calcium channel antagonists. Quantitative structure-activity relationships (QSARs) were developed using CORAL software (http://www.insilico.eu/CORAL) for four random splits of the data into the training and test sets. Using the Monte Carlo method, the CORAL software generated the optimal descriptors for one-variable models. The reproducibility of each model was tested performing three runs of the Monte Carlo optimization. The obtained results reveal good predictive potential of the applied approach: The correlation coefficients (r(2) ) for the test sets of the four random splits are 0.9571, 0.9644, 0.9836, and 0.9444.