The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules
family; overall, these results suggest that off-target selectivity, like affinity and hit rates for on targets, is divorced from library similarity to bio-like molecules.
Authors
- Kensuke Sakamoto (ORCID: https://orcid.org/0000-0003-4488-1244)
- Brendan W. Hall (ORCID: https://orcid.org/0000-0003-1616-1303)
- Brian K. Shoichet (ORCID: https://orcid.org/0000-0002-6098-7367)
- Xi-Ping Huang
- Bryan L. Roth (ORCID: https://orcid.org/0000-0002-0561-6520)
- John J. Irwin
Institutions
- University of North Carolina at Chapel Hill (US)
- University of California, San Francisco (US)
- National Institute of Mental Health (JP)
Publication Details
- Journal
- Journal of Medicinal Chemistry
- Published
- 2026-05-08
- DOI
- https://doi.org/10.1021/acs.jmedchem.6c00345
- Primary Topic
- Chemical Synthesis and Analysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Institutes of Health
- National Institute of General Medical Sciences