Chemical Computing Group (CCG) and the Cambridge Crystallographic Data Centre (CCDC) have announced the release of a database of “linker” molecules extracted from the Cambridge Structural Database (CSD), for use with CCG’s Molecular Operating Environment (MOE) software for drug discovery modelling. MOE provides a unified framework for fragment-based and de novo drug design applications. The molecular fragment search and replacement can be conducted in the receptor active site or in a ligand based drug design context. “Linker” databases can also be used to generate derivatives for searching and evaluating chemistry space by growing or linking fragments.
The CSD derived molecular database will complement current MOE small molecule and conformational databases by introducing well defined molecular units. “The molecules in the CSD are in observed conformations,” said Paul Labute, CEO of CCG. “The CSD derived database also has an added benefit in that any hits are from molecules which are likely to be synthesizable. This means that tractable ideas for scaffold-hopping, for lead optimisation and for fragment expansion can be readily and efficiently generated.”
Colin Groom, CEO of CCDC, said “This collaboration with CCG is clearly of benefit to our wide mutual user base, which can now apply knowledge extracted directly from the CSD in a practical problem-solving application in MOE. This ably demonstrates the advantages that users gain when the suppliers of leading software systems work together, and it points the way forward for our organization.”
The “linker” database extracted from the CSD is available to CSD system subscribers in MOE database format only, and may be downloaded from CCDC’s website.
About Cambridge Crystallographic Data Centre
The Cambridge Crystallographic Data Centre (CCDC) is a non-profit organization, established in 1965. It supports drug discovery and development through its Cambridge Structural Database (CSD), the world’s only fully-curated database of crystal structures, containing more than half a million small molecule crystal structures, and through knowledge-based tools to support receptor modelling, ligand design, docking, lead optimization and formulation studies. Its database and modelling systems are in use at research operations worldwide, including at all of the world’s top pharmaceutical companies.
Originating in the Department of Chemistry at the University of Cambridge, the CCDC is a fully independent institution constituted as a non-profit company and a registered charity since 1989. The CCDC is financially independent, supported entirely through annual subscriptions received for the Cambridge Structure Database System and industry-leading software such as GOLD and Relibase+. The CCDC has a strong track record in basic research through more than 700 peer-reviewed publications; these papers have attracted more than 18,000 citations in the international scientific literature. More than 1,500 CSD applications papers by non-CCDC authors have been similarly well received.
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www.ccdc.cam.ac.uk About Chemical Computing Group
Chemical Computing Group (CCG) is a leading supplier of software solutions for Life Sciences. Since its inception in 1994, CCG has been providing state-of-the-art applications for drug discovery to pharmaceutical, biotech and academic researchers. CCG’s products and services are used by biologists, medicinal chemists and computational chemists throughout the world. Chemical Computing Group has a proven track record in scientific innovation, consistently releasing new versions and upgrades for all its products. CCG has a very strong reputation for collaborative scientific support, with offices in both North America and Europe. CCG headquarters are in Montreal, Canada. For more information visit: www.chemcomp.comFor additional information please contact:
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