Feature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics

Machine learning is widely applied in drug discovery research to predict molecular properties and aid in the identification of active compounds. Herein, we introduce a new approach that uses model-internal information from compound activity predictions to uncover relationships between target protein...

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Detalles Bibliográficos
Autores principales: Rodríguez-Pérez, Raquel, 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/PMC8270985/
https://www.ncbi.nlm.nih.gov/pubmed/34244588
http://dx.doi.org/10.1038/s41598-021-93771-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270985/
https://www.ncbi.nlm.nih.gov/pubmed/34244588
http://dx.doi.org/10.1038/s41598-021-93771-y

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