Evaluation of multi-target deep neural network models for compound potency prediction under increasingly challenging test conditions

Machine learning (ML) enables modeling of quantitative structure–activity relationships (QSAR) and compound potency predictions. Recently, multi-target QSAR models have been gaining increasing attention. Simultaneous compound potency predictions for multiple targets can be carried out using ensemble...

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Detalles Bibliográficos
Autores principales: Rodríguez-Pérez, Raquel, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7982389/
https://www.ncbi.nlm.nih.gov/pubmed/33598870
http://dx.doi.org/10.1007/s10822-021-00376-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7982389/
https://www.ncbi.nlm.nih.gov/pubmed/33598870
http://dx.doi.org/10.1007/s10822-021-00376-8

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