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Comparing ML models in small molecule drug discovery

Molecular Design · published 21 April 2026

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https://doi.org/10.1021/acs.jcim.5c01609
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https://doi.org/10.1021/ci060113n
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Variability in biological activity measurements reported in the drug discovery literature Read at the source ↗
fbdd-lit.blogspot.com
Assessment of AI-generated chemical structures using ML Read at the source ↗
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Assembling data sets for training ML bioactivity models Read at the source ↗
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https://doi.org/10.1021/ci9000234
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https://doi.org/10.1016/j.drudis.2011.09.012
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https://doi.org/10.1021/acs.jmedchem.5c03222
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A Nobel for property-based drug design? Read at the source ↗
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https://doi.org/10.1038/nchem.1243
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Hit to Lead best practice? Read at the source ↗
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https://doi.org/10.1124/dmd.118.085951
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https://www.ebi.ac.uk/chembl/
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https://doi.org/10.1021/ci0342472
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https://doi.org/10.1080/00268976.2017.1333644
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https://en.wikipedia.org/wiki/Coefficient_of_determination
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https://www.datacamp.com/tutorial/adjusted-r-squared
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https://en.wikipedia.org/wiki/Bayesian_information_criterion
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