BioGPS Descriptors for Rational Engineering of Enzyme Promiscuity and Structure Based Bioinformatic Analysis
Figure 2
Schematic illustration of the generation of BioGPS molecular descriptors.
(a) Starting from the GRID mapping of enzyme active site the BioGPS algorithm identifies points used for generating quadruplets and a Common Reference Framework. (b) In order to compare two cavities (active sites), the algorithm searches for similar quadruplets and then overlaps the corresponding 3D structures (all against all approach). At the end a series of probe scores is generated.