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Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics

Ekonomiuk, Dariusz; Su, Xun-Cheng; Ozawa, Kiyoshi; Bodenreider, Christophe; Lim, Siew P; Huang, Danzhi; Caflisch, Amedeo; Otting, Gottfried

Description

Fragment-based docking was used to select a conformation for virtual screening from a molecular dynamics trajectory of the West Nile virus nonstructural 3 protease. This conformation was chosen from an ensemble of 100 molecular dynamics snapshots because

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
URI: http://hdl.handle.net/1885/55424
Source: Journal of Medicinal Chemistry
DOI: 10.1021/jm900448m

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