Beware of simple methods for structure-based virtual screening: the critical importance of broader comparisons
File(s)acs.jcim.3c00218.pdf (1.66 MB)
Published version
Author(s)
Tran-Nguyen, Viet-Khoa
Ballester, Pedro
Type
Journal Article
Abstract
We discuss how data unbiasing and simple methods such as protein-ligand Interaction FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is strongly outperformed by target-specific machine-learning scoring functions, which were not considered in a recent report concluding that simple methods were better than machine-learning scoring functions at virtual screening.
Date Issued
2023-03-13
Date Acceptance
2023-02-17
Citation
Journal of Chemical Information and Modeling, 2023, 63 (5), pp.1401-1405
ISSN
1549-9596
Publisher
American Chemical Society
Start Page
1401
End Page
1405
Journal / Book Title
Journal of Chemical Information and Modeling
Volume
63
Issue
5
Copyright Statement
© 2023 The Authors. Published by American Chemical Society
License URL
Identifier
https://pubs.acs.org/doi/10.1021/acs.jcim.3c00218
Publication Status
Published
Date Publish Online
2023-02-27