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.
Department of Applied Sciences, National Institute of Technical Teachers' Training & Research, Bhopal, Madhya Pradesh 462002, India.
Basheerulla
0000-0002-2588-7360
B
Shaik
CSIR-Advanced Materials and Processes Research Institute (AMPRI), Bhopal, Madhya Pradesh 462064, India.
Tabassum
T
Zafar
Department of Applied Sciences, National Institute of Technical Teachers' Training & Research, Bhopal, Madhya Pradesh 462002, India.
Vijay K
VK
Agrawal