Prediction reliability of QSAR models: an overview of various validation tools
Author:
Funder
Indian Council of Medical Research
Publisher
Springer Science and Business Media LLC
Subject
Health, Toxicology and Mutagenesis,Toxicology,General Medicine
Link
https://link.springer.com/content/pdf/10.1007/s00204-022-03252-y.pdf
Reference76 articles.
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3. Ambure P, Gajewicz-Skretna A, Cordeiro MND, Roy K (2019) New workflow for QSAR model development from small data sets: small dataset curator and small dataset modeler integration of data curation, exhaustive double cross-validation, and a set of optimal model selection techniques. J Chem Inform Model 59(10):4070–4076
4. Bates S, Hastie T, Tibshirani R (2021) Cross-validation: what does it estimate and how well does it do it? arXiv:210400673
5. Baumann D, Baumann K (2014) Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. J Cheminform 6(1):1–19
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