One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening

One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening

Abstract 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 explores the value of the conventional norms in the context of using QSAR models f...

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Bibliographic Details
Main Authors: James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha, Alexey V. Zakharov
Format: Article
Language:English
Published: BMC 2025-01-01
Series:Journal of Cheminformatics
Subjects:
Computer-assisted drug discovery
QSAR modeling
Imbalanced datasets
Virtual screening
Positive predictive value
Hit rate
Online Access:https://doi.org/10.1186/s13321-025-00948-y
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