Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations

Predicting compound potency is a major task in computational medicinal chemistry, for which machine learning is often applied. This study systematically predicted compound potency values for 367 target-based compound activity classes from medicinal chemistry using a preferred machine learning approa...

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Detalles Bibliográficos
Autores principales: Janela, Tiago, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10143224/
https://www.ncbi.nlm.nih.gov/pubmed/37111287
http://dx.doi.org/10.3390/ph16040530

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10143224/
https://www.ncbi.nlm.nih.gov/pubmed/37111287
http://dx.doi.org/10.3390/ph16040530

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