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One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

By James Wellnitz and others at
LogoUniversity of North Carolina at Chapel Hill
and
LogoNational Institutes of Health
Traditional best practices for Quantitative Structure Activity Relationship (QSAR) modeling recommend dataset balancing and balanced accuracy (BA) as the key desired objective of model development. This study challenges the conventional norms by recommending the use of models with the highest positive predictive value (PPV) built for imbalanced training sets as... Show more
December 26, 2023
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One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.
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