Flaviviral protease inhibitors identied by fragment-based library docking into a structure generated by molecular dynamics
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چکیده
Flaviviral protease inhibitors identied by fragment-based library docking into a structure generated by molecular dynamics
منابع مشابه
Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics.
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 it optimally accommodates benzene, the most common ring in known drugs, and two positively charged fragments (methylguanidinium and 2-phenylim...
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