Author:
Shayanfar Shadi,Shayanfar Ali
Abstract
Abstract
Background
Quantitative structure–activity relationship (QSAR) modeling is one of the most important computational tools employed in drug discovery and development. The external validation of QSAR models is the main point to check the reliability of developed models for the prediction activity of not yet synthesized compounds. It was performed by different criteria in the literature.
Methods
In this study, 44 reported QSAR models for biologically active compounds reported in scientific papers were collected. Various statistical parameters of external validation of a QSAR model were calculated, and the results were discussed.
Results
The findings revealed that employing the coefficient of determination (r2) alone could not indicate the validity of a QSAR model. The established criteria for external validation have some advantages and disadvantages which should be considered in QSAR studies.
Conclusion
This study showed that these methods alone are not only enough to indicate the validity/invalidity of a QSAR model.
Funder
Tabriz University of Medical Sciences
Publisher
Springer Science and Business Media LLC
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