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

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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Bibliographic Details
Main Authors: Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin, Da Shi, Brian J. Bennion, Xiaohua Zhang, Felice C. Lightstone
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Artificial Intelligence Chemistry
Subjects:
Uncertainty quantification
Neural networks
Drug discovery
Applicability domain
Online Access:http://www.sciencedirect.com/science/article/pii/S2949747723000040

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http://www.sciencedirect.com/science/article/pii/S2949747723000040

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