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

Ekonomiuk, DariuszSu, Xun-ChengOzawa, KiyoshiBodenreider, ChristopheLim, Siew PHuang, DanzhiCaflisch, AmedeoOtting, Gottfried2015-12-100022-2623http://hdl.handle.net/1885/55424Fragment-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 becauseKeywords: 2 phenylimidazoline; benzene; diphenyl ester; diphenylurea; imidazoline derivative; methylguanidine; nonstructural protein 3; proteinase; proteinase inhibitor; tryptophan; unclassified drug; article; crystal structure; drug conformation; enzymatic assay;Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics200910.1021/jm900448m2016-02-24