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Templates search

One approach, belonging to the first group of methods mentioned above, for performing searches using 3D templates is TESS (template search and superimposition) [67]. TESS is based on a geometrical hashing algorithm and allows... [Pg.108]

Thiazoles and related analogues have been indicated to influence the inflammatory processes through their antagonistic activity at the adenosine receptors [93-95]. Among the various adenosine receptors, the subtypes Al and A3 have been indicated in inflammation, asthma [96,97], glaucoma [98], myocardial and cerebral ischemia [99-102]. A systematic template search of quinazolines, isoquinolines and other prototypes has resulted in the induction of the thiazole class as adenosine A3 receptor antagonists (Fig. 9) [93]. [Pg.188]

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

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

ALOGP Ghose-Crippen LOGP Template Search... [Pg.1213]

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]

Template searches in THREADER were performed with the primary sequence and the primary sequence with the predicted secondary structure as determined by PSI-PRED. The results of a THREADER template search aided by the predicted secondary structure information can then be analyzed with the Threading Expert. The top five templates based on Z-Score (Primary and Secondary) and overall Score (Threading Expert) are presented. The original THREADER library was used. [Pg.81]

See other pages where Templates search is mentioned: [Pg.278]    [Pg.387]    [Pg.142]    [Pg.242]    [Pg.50]    [Pg.77]    [Pg.23]    [Pg.105]    [Pg.89]    [Pg.259]    [Pg.111]    [Pg.230]    [Pg.224]    [Pg.68]    [Pg.77]    [Pg.82]    [Pg.82]    [Pg.110]    [Pg.164]   
See also in sourсe #XX -- [ Pg.108 ]



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Chemically advanced template search

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