September 20, 2016
Keeping pace with the cutting-edge trends in drug discovery Life Chemicals team has designed new screening libraries using its powerful computational chemistry platform and more than 430,000 stock HTS compounds database:
3,600 promising antiviral agents identified by superposition of docking to the target viral proteins and pharmacophore search.
5,400 α-helix and β-turn mimetics selected with various ligand-based methods: similarity search to known peptidomimetic inhibitors and scaffolds, 3D shape screening, pharmacophore screening and complex substructure search.
3,200 Natural Product-like fragments extracted by scaffold tree analysis with consequent substructure and similarity searches to natural product-derived scaffold set.
Docking screening in the active site of E1 activating protein (417 hits) and pharmacophore modeling for search of DUB-specific compounds (1,245 potential small-molecule inhibitors of USP1/USP2).