RESEARCH ARTICLE

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

Jamal Shamsara, * Open Modal Authors Info & Affiliations
The Open Medicinal Chemistry Journal 30 Nov 2017 RESEARCH ARTICLE DOI: 10.2174/1874104501711010212

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 viahttps://github.com/shamsaraj/ezqsar, and it runs on Linux and MS-Windows.

Keywords: Cheminformatics, Lead optimization, MLR, QSAR, R programming language.
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