ArticleThe open medicinal chemistry journal2017
Ezqsar: An R Package for Developing QSAR Models Directly From Structures.
Article in The open medicinal chemistry journal, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Cytotoxic Evaluation, Molecular Docking, and 2D-QSAR Studies of Dihydropyrimidinone Derivatives as Potential Anticancer Agents.Journal of oncology · 2022Article
- Towards reproducible computational drug discovery.Journal of cheminformatics · 2020Review
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Authors and funding
1 author.
Funding
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Abstract
backgroundQuantitative 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.
resultsFinally, 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.
conclusionThe R package, ezqsar, is freely available
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Registered trials
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