CATS chemically advanced template

One of the most widely used pairwise descriptors, CATS (Chemically Advanced Template Search), represents counts of the 150 different atom pair... [Pg.52]

In a second example, researchers at Hoffmann-LaRoche in Basel applied a program they developed called CATS (Chemically Advanced Template Search) to mibefradil, a known 1.7 pM calcium channel blocker. In-house libraries were virtually screened using this pharmacophore search and the highest-ranking molecules went into a real, cellular Ca influx assay. The best of... [Pg.328]

The CATS (chemically advanced template search) from Schneider et al. [23] was originally proposed as a ligand-based topological pharmacophore for scaffold hopping, a specific subset ofbioisosteric replacement, where the objective is to discover molecular scaffolds that are topologically different but retain the key functional requirements necessary for macromolecular recognition [24]. [Pg.146]

Chemically Advanced Template Search descriptors = CATS descriptors substructure descriptors (0 pharmacophore-based descriptors)... [Pg.120]