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Explaining Multiclass Compound Activity Predictions Using Counterfactuals and Shapley Values.
Molecules. 2023 Jul 24;28(14):5601. doi: 10.3390/molecules28145601.
Molecules. 2023.
PMID: 37513472
Free PMC article.
Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets.
Lamens A, Bajorath J.
Lamens A, et al.
Molecules. 2023 Jan 13;28(2):825. doi: 10.3390/molecules28020825.
Molecules. 2023.
PMID: 36677879
Free PMC article.
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Generation of Molecular Counterfactuals for Explainable Machine Learning Based on Core-Substituent Recombination.
Lamens A, Bajorath J.
Lamens A, et al.
ChemMedChem. 2024 Feb 1;19(3):e202300586. doi: 10.1002/cmdc.202300586. Epub 2023 Dec 6.
ChemMedChem. 2024.
PMID: 37983655
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