Are 2D fingerprints still valuable for drug discovery?
Author:
Affiliation:
1. Department of Mathematics
2. Michigan State University
3. USA
4. Pfizer Medicine Design
5. Cambridge
6. Department of Electrical and Computer Engineering
Abstract
Recently, low-dimensional mathematical representations have overshadowed other methods in drug discovery. This work reassesses eight 2D fingerprints on 23 molecular datasets and reveals that they can perform as well as mathematical representations in tasks involving only small molecules.
Funder
Division of Information and Intelligent Systems
National Institutes of Health
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP00305K
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