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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Publicat a:Biophys J
Autors principals: Amaro, Rommie E., Baudry, Jerome, Chodera, John, Demir, Özlem, McCammon, J. Andrew, Miao, Yinglong, Smith, Jeremy C.
Format: Artigo
Idioma:Inglês
Publicat: The Biophysical Society 2018
Matèries:
Biophysical Perspectives
Accés en línia: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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