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Assessing the information content of structural and protein–ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning

For kinase inhibitors, X-ray crystallography has revealed different types of binding modes. Currently, more than 2000 kinase inhibitors with known binding modes are available, which makes it possible to derive and test machine learning models for the prediction of inhibitors with different binding m...

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Detalles Bibliográficos
Autores principales: Rodríguez-Pérez, Raquel, Miljković, Filip, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7245824/
https://www.ncbi.nlm.nih.gov/pubmed/33431025
http://dx.doi.org/10.1186/s13321-020-00434-7