Ontology highlight
ABSTRACT:
SUBMITTER: Langdon SR
PROVIDER: S-EPMC3665241 | biostudies-literature | 2013 May
REPOSITORIES: biostudies-literature
Langdon Sarah R SR Westwood Isaac M IM van Montfort Rob L M RL Brown Nathan N Blagg Julian J
Journal of chemical information and modeling 20130514 5
We describe and apply a scaffold-focused virtual screen based upon scaffold trees to the mitotic kinase TTK (MPS1). Using level 1 of the scaffold tree, we perform both 2D and 3D similarity searches between a query scaffold and a level 1 scaffold library derived from a 2 million compound library; 98 compounds from 27 unique top-ranked level 1 scaffolds are selected for biochemical screening. We show that this scaffold-focused virtual screen prospectively identifies eight confirmed active compound ...[more]