Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses
Published inJournal of chemical information and modeling, vol. 62, no. 23, p. 6209-6216
Publication date2022-11-19
First online date2022-11-19
Abstract
Keywords
- Drug development
- Binding site
Affiliation
Research group
Funding
- UK Research and Innovation - Efficient calculation of binding free-energies and druggability in challenging drug targets [2250054]
- Swiss National Science Foundation - Understanding and Modelling Cryptic Binding Pockets for Biology and Drug Discovery [204795]
- Swiss National Science Foundation - ABCD Antibodies: Recombinant antibodies for research [203628]
Citation (ISO format)
LUKAUSKIS, Dominykas et al. Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses. In: Journal of chemical information and modeling, 2022, vol. 62, n° 23, p. 6209–6216. doi: 10.1021/acs.jcim.2c01142
Main files (1)
Article (Published version)
Identifiers
- PID : unige:168349
- DOI : 10.1021/acs.jcim.2c01142
- PMID : 36401553
- PMCID : PMC9749024
Commercial URLhttps://pubs.acs.org/doi/10.1021/acs.jcim.2c01142
ISSN of the journal1549-9596