Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type

Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type

By using an ensemble-docking strategy, we undertook a large-scale virtual screening campaign in order to identify new putative hits against the MET kinase target. Following a large molecular dynamics sampling of its conformational space, a set of 45 conformers of the kinase was retained as docking t...

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Bibliographic Details
Main Authors: Emmanuel Bresso, Alessandro Furlan, Philippe Noel, Vincent Leroux, Flavio Maina, Rosanna Dono, Bernard Maigret
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Molecules
Subjects:
virtual screening
ensemble-docking
structure-based drug design
cross-docking validation
induced fit
conformational selection
met kinase
Online Access:https://www.mdpi.com/1420-3049/25/4/938

Internet

https://www.mdpi.com/1420-3049/25/4/938

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