“Spark replaces fragments of molecules with biologically equivalent alternatives,” explains Dr Robert Scoffin at Cresset. “It is ideal for scaffold hopping, moving to clear IP, replacing R-groups and growing or linking fragments. This new database of fragments from the CSD means that Spark’s results contain chemical replacements that have experimentally validated chemistry and known conformations. This gives them a higher chance of a smooth synthetic route and better likelihood of being a valid bioactive conformation.”
“The CSD is the world’s most comprehensive database of expert-curated 3D small-molecule organic and metal-organic crystal structures, containing the results of over ¾ million X-ray and neutron analyses,” commented Colin Groom, Executive Director of the CCDC. “The new Spark CSD Fragment Database further extends the ways in which researchers can use this wealth of crystallographic data to address a wide range of scientific problems.”
CCDC: Paul Davie, General Manager, Cambridge Crystallographic Data Centre Inc., firstname.lastname@example.org
Cresset’s software and consulting services are used by chemists from the world’s leading research organizations. Our patented methods deliver novel, realistic results for discovering, designing and optimizing the best small molecules in industry sectors including: agrochemicals, fine chemicals, flavor, fragrance, petrochemicals and pharmaceuticals. www.cresset-group.com
About The Cambridge Crystallographic Data Centre
The Cambridge Crystallographic Data Centre is dedicated to the advancement of chemistry and crystallography for the public benefit. It supports structural chemistry worldwide through collaborative research studies and by developing the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures.
The CSD was established 50 years ago as the world’s first numerical database and now comprises over 775,000 entries. The CCDC enhances its value to research scientists by providing state-of-the-art structural analysis software and expert research services for receptor modelling, ligand design, docking, lead optimization, formulation studies and materials research. The CSD and associated software services are delivered to around 1,400 research sites worldwide, including academic institutions in 80 countries and all of the world’s top pharmaceutical and chemical companies.
Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a UK Research Council Independent Research Organisation and a University of Cambridge Partner Institute, constituted as a registered charity. With 50 years of scientific expertise, the CCDC has demonstrated its strong track record in basic research through more than 750 peer-reviewed publications. www.ccdc.cam.ac.uk