ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations

ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations

Abstract The introduction of machine learning to small molecule research– an inherently multidisciplinary field in which chemists and data scientists combine their expertise and collaborate - has been vital to making screening processes more efficient. In recent years, numerous models that predict p...

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Bibliographic Details
Main Authors: Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit
Format: Article
Language:English
Published: BMC 2022-04-01
Series:Journal of Cheminformatics
Subjects:
Virtual screening
Explainable AI
Artificial intelligence
In silico
Interpretable
Explanations
Online Access:https://doi.org/10.1186/s13321-022-00600-z

Internet

https://doi.org/10.1186/s13321-022-00600-z

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