Chemoinformatics: Commercial Development
The group focuses on the development of novel algorithms and data structures for representing, searching and processing the information in biological and chemical databases. Some recent examples of programs developed within the group are given below.
Gold
GOLD a GA-based protein-ligand docking program that is available from the Cambridge Crystallographic Data Centre.
GOLD incorporates full ligand flexibility and partial protein flexibility. GOLD uses energy functions based, in part, on experimental information about hydrogen bond geometries taken from the IsoStar database and exploits torsional distributions from the Cambridge Structural Database to speed up ligand conformational searching.
Cambridge Crystallographic Data Centre
Gasp
GASP a program for flexible molecular superimposition and pharmacophore elucidation that is available from Tripos Inc.
GASP allows full conformational flexibility of ligands and automatically identifies rotatable bonds and pharmacophore features such as rings and potential hydrogen-bonding sites. GASP has been incorporated into Tripos's SYBYL molecular modeling environment as a standard extension.