Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul, Turkey.
Science Faculty, Department of Chemistry, Erciyes University, Kayseri, Turkey.
J Comput Chem. 2020 Apr 30;41(11):1091-1104. doi: 10.1002/jcc.26154. Epub 2020 Feb 14.
To understand the structure-activity correlation of a group of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3, we have performed a combined genetic algorithm (GA) and four-dimensional quantitative structure-activity relationship (4D-QSAR) modeling study. The computed electronic and geometry structure descriptors were regulated as a matrix and named as electron-conformational matrix of contiguity (ECMC). A chemical property-based pharmacophore model was developed for series of tetrahydrodibenzazocines by EMRE software package. GA was employed to choose an optimal combination of parameters. A model has been developed for estimating anticancer activity quantitatively. All QSAR models were established with 40 compounds (training set), then they were considered for selective capability with additional nine compounds (test set). A statistically valid 4D-QSAR ( , and q = 0.650) with good external set prediction was obtained.
为了理解一组四氢二苯并氮杂卓作为 17β-羟甾脱氢酶 3 型抑制剂的结构-活性相关性，我们进行了组合遗传算法 (GA) 和四维定量构效关系 (4D-QSAR) 建模研究。计算得到的电子和几何结构描述符被调节为矩阵，并命名为连续性电子构象矩阵 (ECMC)。通过 EMRE 软件包为一系列四氢二苯并氮杂卓开发了基于化学性质的药效团模型。GA 被用于选择最佳参数组合。建立了一个用于定量估计抗癌活性的模型。所有 QSAR 模型均由 40 个化合物（训练集）建立，然后用另外 9 个化合物（测试集）考虑其选择性能力。得到了一个具有良好外部集预测的统计学有效 4D-QSAR（r2 = 0.967，F = 24.63，q2 = 0.650）。
