Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models requires uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training data distribution. Standard NN models do not provide uncer...

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Detalles Bibliográficos
Autores principales: Fan, Ya Ju, Allen, Jonathan E., McLoughlin, Kevin S., Shi, Da, Bennion, Brian J., Zhang, Xiaohua, Lightstone, Felice C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10426331/
https://www.ncbi.nlm.nih.gov/pubmed/37583465
http://dx.doi.org/10.1016/j.aichem.2023.100004

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10426331/
https://www.ncbi.nlm.nih.gov/pubmed/37583465
http://dx.doi.org/10.1016/j.aichem.2023.100004

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