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