Ontology highlight
ABSTRACT:
SUBMITTER: Bresso E
PROVIDER: S-EPMC7070486 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Bresso Emmanuel E Furlan Alessandro A Noel Philippe P Leroux Vincent V Maina Flavio F Dono Rosanna R Maigret Bernard B
Molecules (Basel, Switzerland) 20200219 4
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 targets to take into account the flexibility of the binding site moieties. Our screening funnel started from about 80,000 chemical compounds to be tested in silico for their potential affinities toward ...[more]