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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2023
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| Materias: | |
| 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 |