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 molecular descriptor which is responsible for their
anticancer activity (expressed as pIC50)). The geometry optimizations
were performed on the structures using Gaussian 09W software with the
density functional B3LYP and 6-311G(d,p) basis sets . Dragon 5.4
software was used to calculate molecular descriptors, and the genetic
algorithm (GA) procedure an… Show more
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