SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches

Abstract Time-split cross-validation is broadly recognized as the gold standard for validating predictive models intended for use in medicinal chemistry projects. Unfortunately this type of data is not broadly available outside of large pharmaceutical research organizations. Here we introduce the SI...

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Bibliographic Details
Main Authors: Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
Format: Article
Language:English
Published: BMC 2023-12-01
Series:Journal of Cheminformatics
Subjects:
Lead optimization
Cross-validation
Machine learning
Online Access:https://doi.org/10.1186/s13321-023-00787-9

Internet

https://doi.org/10.1186/s13321-023-00787-9

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