A paper in Angewandte Chemie International Edition on the results of a fragment-based TB drug discovery project, done in collaboration with Professor Chris Abell's group in the Department of Chemistry, is now available. CLICK HERE TO ACCESS
Our review entitled "Structural interactomics: informatics approaches to aid the interpretation of genetic variation and the development of novel therapeutics" in Molecular Biosystems can now be accessed online prior to full publication.
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A new version of the Credo database has been released with the following changes:
This is the crystal structure by Dr Luca Pellegrini and co-workers of a complex between human recombinase Rad51 with the fourth BRC repeat from breast cancer associated protein BRCA2. We are applying fragment based drug discovery methods to target this protein-protein interaction with aim to develop small molecule inhibtors that can be used both as chemical tools for research and as lead compounds for eventual drug development.
CREDO: A Protein–Ligand Interaction Database for Drug Discovery
Harnessing data from the growing number of protein–ligand complexes in the Protein Data Bank is an important task in drug discovery. In order to benefit from the abundance of three-dimensional structures, structural data must be integrated with sequence as well as chemical data and the protein–small molecule interactions characterized structurally at the inter-atomic level. In this study, we present CREDO, a new publicly available database of protein–ligand interactions, which represents contacts as structural interaction fingerprints, implements novel features and is completely scriptable through its application programming interface. Features of CREDO include implementation of molecular shape descriptors with ultrafast shape recognition, fragmentation of ligands in the Protein Data Bank, sequence-to-structure mapping and the identification of approved drugs. Selected analyses of these key features are presented to highlight a range of potential applications of CREDO. The CREDO dataset has been released into the public domain together with the application programming interface under a Creative Commons license at http://www-cryst.bioc.cam.ac.uk/credo. We believe that the free availability and numerous features of CREDO database will be useful not only for commercial but also for academia-driven drug discovery programmes.