Protein Affinity Fingerprints

Predicting ligand binding to proteins by affinity fingerprinting. Chem. Biol. 1995,... 

Bukar, R., Bauer, K.E., Dilley, H. and Rocke, D.M. Predicting Ligand-Binding to Proteins by Affinity Fingerprinting. Chem. Biol., 1995, 2, 107-1 18. 

Fig. 9.7 Affinity fingerprint of a target protein probed against a chemical microarray presenting 9216 immobilized binary compounds. The color range goes from red to orange to yellow to green to blue to code for decreasing SPR signal. Rows and columns each represent one of two monomers of the binary library...

In 1995, researchers at Terrapin proposed a completely different way to describe molecular similarity [97]. Rather than look at potential drug molecules alone, they took a set of reference proteins (the reference panel) into account. For each molecule, the binding affinity to each protein in the panel was determined experimentally. The list of binding affinities with respect to the reference panel is named the affinity fingerprint and is used as descriptor. The underlying idea is that while some similarity exists between a target protein and proteins in the reference panel, then binding affinities should correlate due to similar sub-pockets or pharmacophores which are common between the proteins. 

A. Engqvist-Goldstein, R. Bukar, K.E. Bauer, H. Dilley, D.M. Rocke, Predicting ligand binding to proteins by affinity fingerprinting, Chem. Biol. 1995, 2, 107-18. 

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