Basheerulla Shaik, Tabassum Zafar, Vijay K Agrawal
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引用次数: 6
摘要
本研究利用负责抗hiv活性的分子描述符估计了107种HEPT类似物的抗hiv活性(log1/C)。研究采用了MLR、ANN和SVM三种技术。MLR模型拟合训练集的R(2)=0.856,而在ANN和SVM中R(2)较高的值分别为0.850和0.874。支持向量机模型在估计训练数据的抗hiv活性方面有所改进,而在测试集上,ANN比MLR和SVM技术具有更高的R(2)值。R m (2) = metrics和ridge回归分析表明,提出的四变量模型MATS5e、RDF080u、T(O⋯O)和MATS5m作为相关描述符最适合估计当前化合物组的抗hiv活性(log 1/C)。
Estimation of Anti-HIV Activity of HEPT Analogues Using MLR, ANN, and SVM Techniques.
The present study deals with the estimation of the anti-HIV activity (log1/C) of a large set of 107 HEPT analogues using molecular descriptors which are responsible for the anti-HIV activity. The study has been undertaken by three techniques MLR, ANN, and SVM. The MLR model fits the train set with R (2)=0.856 while in ANN and SVM with higher values of R (2) = 0.850, 0.874, respectively. SVM model shows improvement to estimate the anti-HIV activity of trained data, while in test set ANN have higher R (2) value than those of MLR and SVM techniques. R m (2) = metrics and ridge regression analysis indicated that the proposed four-variable model MATS5e, RDF080u, T(O⋯O), and MATS5m as correlating descriptors is the best for estimating the anti-HIV activity (log 1/C) present set of compounds.
期刊介绍:
International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis. International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis.