Ezqsar: An R Package for Developing QSAR Models Directly From Structures

Abstract

BACKGROUND:: Quantitative Structure Activity Relationship (QSAR) is a difficult computational chemistry approach for beginner scientists and a time consuming one for even more experienced researchers. METHOD AND MATERIALS:: Ezqsar which is introduced here addresses both the issues. It considers important steps to have a reliable QSAR model. Besides calculation of descriptors using CDK library, highly correlated descriptors are removed, a provided data set is divided to train and test sets, descriptors are selected by a statistical method, statistical parameter for the model are presented and applicability domain is investigated. RESULTS:: Finally, the model can be applied to predict the activities for an extra set of molecules for a purpose of either lead optimization or virtual screening. The performance is demonstrated by an example. CONCLUSION:: The R package, ezqsar, is freely available via https://github.com/shamsaraj/ezqsar, and it runs on Linux and MS-Windows.