Explainable machine learning predictions of dual-target compounds reveal characteristic structural features

Compounds with defined multi-target activity play an increasingly important role in drug discovery. Structural features that might be signatures of such compounds have mostly remained elusive thus far. We have explored the potential of explainable machine learning to uncover structural motifs that a...

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Detalles Bibliográficos
Autores principales: Feldmann, Christian, Philipps, Maren, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8566526/
https://www.ncbi.nlm.nih.gov/pubmed/34732806
http://dx.doi.org/10.1038/s41598-021-01099-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8566526/
https://www.ncbi.nlm.nih.gov/pubmed/34732806
http://dx.doi.org/10.1038/s41598-021-01099-4

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