2D-QSAR Studies on Anthranilic Acid Derivatives： A Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase

摘要: Quantitative structure activity relationship (QSAR) studies were performed on 45 anthranilic acid derivatives for their potent allosteric inhibition activities of HCV NS5B polymerase. Genetic algorithm based genetic function approximation (GFA) method variable selection was used to generate the model. Highly statistically significant model with r2 = 0.966 and r2CV 0.951 obtained when number descriptors in equation set 5. High r2pred value 0.884 indicates good predictive power best Spatial radius gyration (RadOfGration), molecular volume (Vm), length molecule z dimension (Shadow-Zlength), thermodynamic octanol/water partition coefficient (LogP) refractivity index (MR) showed enormous contributions polymerase inhibition. The validation done by leave-one-out (LOO) test, randomization tests external test prediction. gives insight indispensable structural requirements can be design more analogs against