Kinase, kinases fingerprints

Decornez et al. used a generalized kinase model and a combination of 2D (fingerprint based similarity) and 3D methods (docking) to develop a kinase family focused library (15). The authors used 2800 kinase inhibitors compounds as a reference for a 2D search of their in-house database of 260 compounds... 

In this chapter, we describe a simple and robust approach for representing and analyzing three-dimensional protein-ligand complexes called SIFt (Structural Interaction Fingerprint) [6, 7]. We will show how this method can be applied to organizing and analyzing the structural information within the protein kinase family and also how this can be applied to virtual screening for inhibitors. 

Fig. 10.1 The procedure used in the generation of the SIFt fingerprint, (a) 3D binding site of a kinase with a small molecule inhibitor bound, (b) sequence of the positions in the binding site in contact with the small molecule, together with their location in the structure of the kinase (g-loop and 3 to 4). Each binding site position is then represented by a bitstring, with each bit...

Clustering of Kinase Inhibitors Based on Interaction Fingerprints... 

UNITY pharmacophore, FlexXd docking, and structure interaction fingerprint approaches were used to identify compounds in the Maybridge database (59,275 compounds) as potential thymidine monophosphate kinase inhibitors... 

The histidine kinase assay was used to test 64,000 microbial fermentation (NatChem ) extracts, of which 1.8% was found to be active. Active samples were first prioritized on the basis of their potency and selectivity of action for histidine kinase with respect to an unrelated protein kinase. After chemical fingerprinting by high-performance liquid... 

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