Biosolveit, CCDC unveil 3D-based computational drug design

BioSolveIT GmbH in conjunction with The Cambridge Crystallographic Data Centre (CCDC) today announced the release of an exclusive set of fragments for 3D-based computational drug design. The Cambridge Structural Database (CSD) is a key global source for crystal structures and a major resource for the chemical and pharmaceutical industries. It provides the basis for the highest quality input fragment data for successful fragment-based lead discovery (FBLD) with LeadIT. Dr. Colin Groom, Executive Director of the CCDC said that “Precise crystal structure data is crucial for underpinning knowledge-based applications software. The CCDC is committed to combining the strengths of the CSD with third-party applications, and we are very pleased to be working with BioSolveIT in this capacity.”

“Precise crystal structure data is crucial for underpinning knowledge-based applications software. The CCDC is committed to combining the strengths of the CSD with third-party applications, and we are very pleased to be working with BioSolveIT in this capacity.”

BioSolveIT’s recently released LeadIT platform provides an aggressively simple approach to structure and fragment-based drug design. LeadIT’s driving functionality is the scaffold replacement and fragment-based lead discovery algorithm, ReCore, which has its scientific roots in the world famous Center for Bioinformatics (ZBH) at the University of Hamburg and the highly respected drug design group of Roche in Basel (WKN: 851311). Dr. Groom further commented that “ReCore is the leading 3D core replacement tool and provides an excellent platform for exploring the ever-expanding body of small-molecule crystal structure data available in the CSD. The CSD-based fragments have been shown to give the highest quality results for rescaffolding and we are delighted to make this available for the benefit of BioSolveIT and CCDC customers”.

Dr. Christian Lemmen, CEO of BioSolveIT, stated that “Team building has been our guiding principle behind LeadIT. A smooth and efficient collaboration with our colleagues at the CCDC allowed us to build on this strength. The instant results delivery and user-centered design of LeadIT allows researchers to work in an interactive, complementary fashion thus bridging the gaps between computational and bench chemists”. Dr. Lemmen further remarked “Accessing high quality X-ray data within the LeadIT platform provides the optimal fragment based lead discovery solution. Such stellar science, paired with a slick, click and go, user-centered design can be considered a breakthrough in computer-assisted drug design.”

The easily downloadable LeadIT was released in January 2010, its empowering mix of established structure-based drug design and the latest fragment based lead discovery methods is already in widespread use by many pharma and biotech companies. In a recent JACS review, Dr. John H. Van Drie, a pioneer of computational chemistry, noted: “Software of this sort belongs on the desk of any chemist designing bioactive molecules."