Comparative QSAR modeling of 2‐phenylindol derivatives for predicting the anticancer activity using genetic algorithm multiple linear regression and back‐propagation‐artificial neural network techniques

Abstract Quantitative structure–activity relationship (QSAR) studies on a series of 2‐phenylindole derivatives as anticancer drugs were performed to choice the important descriptor, which is responsible for their anticancer activity (expressed as pIC50). The geometry optimizations were performed on the structures using Gaussian software with the density functional B3LYP and 6‐311G(d,p) basis sets. Dragon software was used to calculate molecular descriptors, and the genetic algorithm (GA) procedure and backward regression were used to proper selection of the most relevant descriptors. The backward multiple linear regression (BW‐MLR) and backpropagation‐artificial artificial neural network (BP‐ANN) were carried out to design QSAR models. The squared correlation coefficient (R2) and the root mean squared error (RMSE) values of the GA‐MLR model were calculated to be 0.2843 and 0.7001, respectively. The BP‐ANN model was the most powerful, with the square of predictive correlation coefficient R2pred, root mean square error (RMSE), and absolute average deviation (AAD) which was equal to 0.9416, 0.0238, and 0.0099, respectively.