Seven novel lead compounds, acting as NNRTIs of HIV-1, are extracted from a database of, in silico de novo designed, 500 compounds. Functional group based computational molecular modelling techniques are used for such design of Acylthiocarbamate derivatives. Effect of structural characteristics on the antiviral activity of these derivatives has also been studied. Statistical regression techniques namely, Non-linear (Back Propagation Neural Network, Support Vector Machine) and linear (Multiple Linear) chemometric regression methods are used in developing the relationships of Kier-Hall Electrotopological State Indices (E_RingA, E_O8, E_N9, E_O14, E_S16, E_N17, E_O19, E_{R, and} E_R1) with the HIV-1 antiviral activity. The relative potentials of these methods are also assessed and the results suggest that BPNN (r² = 0.845, MSE = 0.142, q² = 0.818) describes the relationship between the descriptors and antiviral activity in a relatively better manner than SVM-ε-radial (r² = 0.844, MSE = 0.144, q² = 0.807) and MLR (r² = 0.836, MSE = 0.150, q² = 0.805).

中文翻译：

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HIV-1 NNRTI的计算机从头设计：基于官能团的计算分子建模方法

七种新颖铅化合物，作为HIV-1的NNRTI类药物，是从的，数据库中提取的，在硅片从头设计，500种化合物。基于官能团的计算分子建模技术用于酰基硫代氨基甲酸酯衍生物的这种设计。还研究了结构特征对这些衍生物的抗病毒活性的影响。统计回归技术，即非线性（反向传播神经网络，支持向量机）和线性（多线性）化学计量回归方法，用于建立Kier-Hall电_拓扑状态指标（E _RingA， E _O8， E _N9， E _O14， E _S16， E _N17， E_O19， È _R，和È _R1）与HIV-1的抗病毒活性。还评估了这些方法的相对潜力，结果表明BPNN（r ² = 0.845，MSE = 0.142，q ² = 0.818）以比SVM - ε-径向相对更好的方式描述了描述符与抗病毒活性之间的关系。（r ² = 0.844，MSE = 0.144，q ² = 0.807）和MLR（r ² = 0.836，MSE = 0.150，q ² = 0.805）。