LM-ANN-based QSAR model for the prediction of pEC50 for a set of potent NNRTI using the mixture of ligand–receptor interaction information and drug-like indexes
Abstract:A combination of ligand-receptor interactions and drug-like indexes have been used to develop a quantitative structure-activity relationship model to predict anti-HIV activity (pEC 50 ) of 73 azine derivatives as non-nucleoside reverse transcriptase inhibitors. Ligand-receptor interactions were derived from the best position (best pose) of studied compounds, as ligands, in the active site of receptors using Autodock 4.2 software and named as molecular docking descriptors. The drug-like indexes were calculated … Show more
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