Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.

Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliable protein-ligand x-ray structures and binding aff...

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Bibliographic Details
Main Authors: Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J Dickson, Jose S Duca, Viktor Hornak, David R Koes, Tom Kurtzman
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2019-01-01
Series:PLoS ONE
Online Access:https://doi.org/10.1371/journal.pone.0220113

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