Prediction of inhibition effect of some aliphatic and aromatic organic compounds using QSAR method

摘要

A quantitative structure-activity relationship (QSAR) model was developed for prediction of log IC50values of aliphatic and aromatic alcohols based on their molecular descriptors. In this study, we have attempted to develop a simple and fast MLR model with high accuracy and precision. The molecular descriptors, which cover different information of molecular structures, were calculated by Dragon software. The most feasible descriptors were selected using forward selection. The QSAR model was validated by external set compounds without any contribution in model development step. The root means square error of prediction (RMSEP) and determination coefficient (R2) for training and test sets were 0.0938, 0.1819, 0.9909 and 0.9714, respectively. Results obtained show the validation of the proposed model in the modeling of the Log IC50 of aliphatic and aromatic alcohols.