Application of Topological Descriptor: QSAR Study of Chalcone Derivatives

A set of chalcone derivatives were tested for their antimalarial activities. Quantitative structure activity relationship (QSAR) analysis was applied to forty-two of the abovementioned derivatives using a combination of various topological descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the antimalarial activity of the chalcone derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the antimalarial activity of this class of molecules. The best QSAR models were further validated by the calculation of statistical parameters for the established theoretical models. High agreement between experimental and predicted activity values, obtained in the validation procedure, indicated the good quality of the derived QSAR models.