Indole derivatives are reported in the literature for their excellent kinase inhibition activity, so understanding their structural requirement is important. For their further development, ligand-based pharmacophore, atom and field-based 3D-QSAR, and ADME studies of the 3, 5-disubstituted indole derivatives were carried out. Ligand-based pharmacophore, atom and field-based 3D-QSAR models were developed using the Phase module of Schrodinger suite. In silico ADME and drug-likeness properties were studied using the Quikprop module of Schrodinger suite. Five-point pharmacophore model (DHRRR _1) with one hydrogen bond donor (D), one hydrophobic site (H), and three aromatic rings (R) was developed. 3D-QSAR models yielded with good statistical results as the models were characterized by PLS factors 4 and validated by parameters like R 2 , R 2 CV, Stability, F-value, P value, RMSE, Q 2 , and Pearson-r.

中文翻译：

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3,5-二取代吲哚衍生物作为 Pim 激酶抑制剂的 3D-QSAR 和药效团建模

吲哚衍生物因其出色的激酶抑制活性而在文献中有所报道，因此了解它们的结构要求很重要。为了进一步开发，对 3, 5-二取代吲哚衍生物进行了基于配体的药效团、基于原子和场的 3D-QSAR 和 ADME 研究。基于配体的药效团、基于原子和场的 3D-QSAR 模型是使用 Schrodinger 套件的 Phase 模块开发的。使用 Schrodinger 套件的 Quikprop 模块在计算机中研究 ADME 和药物相似性特性。开发了具有一个氢键供体 (D)、一个疏水位点 (H) 和三个芳环 (R) 的五点药效团模型 (DHRRR_1)。3D-QSAR 模型产生了良好的统计结果，因为模型以 PLS 因子 4 为特征，并通过 R 2 、R 2 CV 等参数验证，