Ensemble Docking in Drug Discovery

Ensemble docking corresponds to the generation of an “ensemble” of drug target conformations in computational structure-based drug discovery, often obtained by using molecular dynamics simulation, that is used in docking candidate ligands. This approach is now well established in the field of early-...

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Dettagli Bibliografici
Pubblicato in:Biophys J
Autori principali: Amaro, Rommie E., Baudry, Jerome, Chodera, John, Demir, Özlem, McCammon, J. Andrew, Miao, Yinglong, Smith, Jeremy C.
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Biophysical Society 2018
Soggetti:
Biophysical Perspectives
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC6129458/
https://ncbi.nlm.nih.gov/pubmed/29606412
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2018.02.038
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