Pharmaceutical Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran
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.
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.
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