Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data Sets

[Image: see text] Drug design involves the process of identifying and designing molecules that bind well to a given receptor. A vital computational component of this process is the protein–ligand interaction scoring functions that evaluate the binding ability of various molecules or ligands with a g...

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Detalles Bibliográficos
Autores principales: Kanakala, Ganesh Chandan, Aggarwal, Rishal, Nayar, Divya, Priyakumar, U. Deva
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850481/
https://www.ncbi.nlm.nih.gov/pubmed/36687059
http://dx.doi.org/10.1021/acsomega.2c06781

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850481/
https://www.ncbi.nlm.nih.gov/pubmed/36687059
http://dx.doi.org/10.1021/acsomega.2c06781

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