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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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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Dixon, Tom, Lotz, Samuel D., Dickson, Alex
Formato: Artigo
Idioma:Inglês
Publicado em: 2018
Assuntos:
Acesso em linha: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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