QSAR study of anti-HIV HEPT analogues based on multi-objective genetic programming and counter-propagation neural network

Quantitative structure–activity relationship (QSAR) has been developed for a set of inhibitors of the human immunodeficiency virus 1 (HIV-1) reverse transcriptase, derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT). Structural descriptors used in this study are Hansch constants for each substituent and topological descriptors. We have applied the variable selection method based on multi-objective genetic programming (GP) to the HEPT data and constructed the nonlinear QSAR model using counter-propagation (CP) neural network with the selected variables. The obtained network is accurate and interpretable. Moreover in order to confirm a predictive ability of the model, a validation test was performed.