Department of Chemistry, University of Niš, Niš, Serbia.
Arch Pharm (Weinheim). 2013 Feb;346(2):134-9. doi: 10.1002/ardp.201200373. Epub 2012 Dec 20.
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.
研究了 721,4-二氢吡啶作为钙通道拮抗剂的活性。简化分子线性输入系统（SMILES）被用作钙通道拮抗剂的分子结构表示。使用 CORAL 软件（http://www.insilico.eu/CORAL）为数据的四个随机拆分开发了定量构效关系（QSAR），分为训练集和测试集。使用蒙特卡罗方法，CORAL 软件为单变量模型生成了最佳描述符。通过执行蒙特卡罗优化的三次运行来测试每个模型的可重复性。所得结果表明，所应用方法具有良好的预测潜力：四个随机拆分的测试集的相关系数（r(2)）分别为 0.9571、0.9644、0.9836 和 0.9444。
