Comparison of various methods for validity evaluation of QSAR models.

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 mod

SUBMITTER: Shayanfar S 

PROVIDER: S-EPMC9396839 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature