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Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge
Interest in ligand binding kinetics has been growing rapidly, as it is being discovered in more and more systems that ligand residence time is the crucial factor governing drug efficacy. Many enhanced sampling methods have been developed with the goal of predicting ligand binding rates (k(on)) and/o...
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| Veröffentlicht in: | J Comput Aided Mol Des |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8299730/ https://ncbi.nlm.nih.gov/pubmed/30141102 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0149-3 |
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