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.
journal_name
Arch Pharm (Weinheim)journal_title
Archiv der Pharmazieauthors
Veselinović AM,Milosavljević JB,Toropov AA,Nikolić GMdoi
10.1002/ardp.201200373subject
Has Abstractpub_date
2013-02-01 00:00:00pages
134-9issue
2eissn
0365-6233issn
1521-4184journal_volume
346pub_type
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