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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Detalles Bibliográficos
Autores principales: Chen, Lieyang, Cruz, Anthony, Ramsey, Steven, Dickson, Callum J., Duca, Jose S., Hornak, Viktor, Koes, David R., Kurtzman, Tom
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6701836/
https://www.ncbi.nlm.nih.gov/pubmed/31430292
http://dx.doi.org/10.1371/journal.pone.0220113

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6701836/
https://www.ncbi.nlm.nih.gov/pubmed/31430292
http://dx.doi.org/10.1371/journal.pone.0220113

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