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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Ngā kaituhi matua:	Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin, Da Shi, Brian J. Bennion, Xiaohua Zhang, Felice C. Lightstone
Hōputu:	Artigo
Reo:	Inglês
I whakaputaina:	Elsevier 2023-06-01
Rangatū:	Artificial Intelligence Chemistry
Ngā marau:	Uncertainty quantification Neural networks Drug discovery Applicability domain
Urunga tuihono:	http://www.sciencedirect.com/science/article/pii/S2949747723000040
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!

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

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