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Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions

Difficulties in interpreting machine learning (ML) models and their predictions limit the practical applicability of and confidence in ML in pharmaceutical research. There is a need for agnostic approaches aiding in the interpretation of ML models regardless of their complexity that is also applicab...

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Detalles Bibliográficos
Publicado en:J Comput Aided Mol Des
Autores principales: Rodríguez-Pérez, Raquel, Bajorath, Jürgen
Formato: Artigo
Lenguaje:Inglês
Publicado: Springer International Publishing 2020
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC7449951/
https://ncbi.nlm.nih.gov/pubmed/32361862
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00314-0
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