title: SMILES-based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Niš, Niš, Serbia. aveselinovic@medfak.ni.ac.rs
authors.forename: Aleksandar M
authors.initials: AM
authors.lastname: Veselinović
authors.forename: Jovana B
authors.initials: JB
authors.lastname: Milosavljević
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Goran M
authors.initials: GM
authors.lastname: Nikolić
mesh_terms: D002121:Calcium Channel Blockers / Q000737:chemistry / Q000494:pharmacology; D004095:Dihydropyridines / Q000737:chemistry / Q000494:pharmacology; D015195:Drug Design; D008956:Models, Chemical; D015394:Molecular Structure; D009010:Monte Carlo Method; D015203:Reproducibility of Results; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D002121:Calcium Channel Blockers; D004095:Dihydropyridines; C038806:1,4-dihydropyridine