Improving the generalizability of protein-ligand binding predictions with AI-Bind

Identifying novel drug-target interactions is a critical and rate-limiting step in drug discovery. While deep learning models have been proposed to accelerate the identification process, here we show that state-of-the-art models fail to generalize to novel (i.e., never-before-seen) structures. We un...

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Detalles Bibliográficos
Autores principales: Chatterjee, Ayan, Walters, Robin, Shafi, Zohair, Ahmed, Omair Shafi, Sebek, Michael, Gysi, Deisy, Yu, Rose, Eliassi-Rad, Tina, Barabási, Albert-László, Menichetti, Giulia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10082765/
https://www.ncbi.nlm.nih.gov/pubmed/37031187
http://dx.doi.org/10.1038/s41467-023-37572-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10082765/
https://www.ncbi.nlm.nih.gov/pubmed/37031187
http://dx.doi.org/10.1038/s41467-023-37572-z

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