Cambridge Crystallographic Data Centre Advances Solid Form Informatics
Published: Oct 03, 2011
“Solid Form Informatics is all about distilling the vast amount of data available in the Cambridge Structure Database (CSD) into targeted and actionable information regarding development routes, potential polymorphism and associated manufacturing risks”, says Dr Colin Groom, Executive Director of the CCDC. “Adopting a Solid Form Informatics approach will help significantly reduce the risk of late stage failure that has been so costly to the industry.”
Developed with a consortium of major pharmaceutical and agrochemical companies, the CSD Solid Form Suite includes predictive analytics methods that make use of the millions of intermolecular interactions stored in the CSD to inform on polymorphism and aid in co-former design. Statistical models are built from relevant structures in the CSD which encapsulate information regarding the environment of the functional groups, ensuring the prediction is specific to the target molecule. The CSD Solid Form Suite is designed to integrate neatly into a lab chemist’s workflow and presents results in a form that supports form screening, selection and risk assessment.
According to a consortium member, “crystal polymorphism is a key risk factor for drug product manufacturing and performance and remains one of the major problems encountered in drug development. The CSD Solid Form Suite with its newly-developed Hydrogen Bond Propensity tool will help scientists to quantify the risk of polymorphism allowing them to make informed decisions on which crystalline form to develop. This tool, applied to known crystal structures and even 2D renditions of a molecular structure, is sure to advance the experimental screening and selection of drug crystal forms, the first step towards ensuring Quality is built by Design into drug products.”
The CSD Solid Form Suite will be generally available at the end of November 2011 as part of the forthcoming 2012 release of the CSD System. For more information on the CSD Solid Form Suite, visit http://www.ccdc.cam.ac.uk/products/csd_solid_form_suite or register for the upcoming Solid Form Informatics webinar series at http://www.ccdc.cam.ac.uk/events/registration
The CCDC is a leading provider of structural knowledge bases and informatics applications for pharmaceuticals, agrochemicals and materials development. Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a fully independent institution constituted as a non-profit company and a registered charity since 1989. The CCDC compile and distribute the Cambridge Structural Database (CSD), the world's repository of experimentally determined organic and metal-organic crystal structures, and related applications software including GOLD and Relibase+. The CCDC also has a strong track record in basic research through more than 700 peer-reviewed publications.
Gary Battle, Marketing and Communications Manager
Cambridge Crystallographic Data Centre
Tel: +44(0)1223 336408