A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines,Journal of Computational Chemistry

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A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-02-14 , DOI: 10.1002/jcc.26154
Kader Sahin ₁ , Emin Saripinar ₂

Affiliation

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 ( Rtraining2=0.856 , Rtest2=0.851 and q2 = 0.650) with good external set prediction was obtained.

中文翻译：

一种名为电子构象遗传算法的新型混合方法作为 4D QSAR 研究来计算四氢二苯并唑嗪的生物活性

为了了解一组四氢二苯并佐辛作为 3 型 17β-羟基类固醇脱氢酶抑制剂的构效相关性，我们进行了联合遗传算法 (GA) 和四维定量构效关系 (4D-QSAR) 建模研究。计算出的电子和几何结构描述符被调节为矩阵，并命名为连续电子构象矩阵（ECMC）。通过 EMRE 软件包为一系列四氢二苯并唑嗪开发了基于化学性质的药效团模型。GA 用于选择参数的最佳组合。已经开发了一种用于定量估计抗癌活性的模型。所有 QSAR 模型都是用 40 个化合物（训练集）建立的，然后他们被认为具有额外的九种化合物（测试集）的选择性能力。获得了具有良好外部集预测的统计上有效的 4D-QSAR（Rtraining2=0.856，Rtest2=0.851 和 q2=0.650）。

更新日期：2020-02-14

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