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

Author:

Chen LieyangORCID,Cruz AnthonyORCID,Ramsey Steven,Dickson Callum J.,Duca Jose S.,Hornak Viktor,Koes David R.,Kurtzman TomORCID

Funder

Foundation for the National Institutes of Health

Publisher

Public Library of Science (PLoS)

Subject

Multidisciplinary

Reference56 articles.

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4. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading;O Trott;J Comput Chem,2010

5. Testing inhomogeneous solvation theory in structure-based ligand discovery;TE Balius;Proc Natl Acad Sci,2017

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