Welwyn Garden City, UK (19th September 2012) Cresset, innovative provider of software and services for molecule designers, unveils sparkV10, the next generation of its bioisostere software tool FieldStere. Building on FieldStere’s industry-leading ability to find structurally novel biologically equivalent replacements for key moieties in molecules, this update provides powerful new capabilities including Cresset’s new XED3 force field, new clustering algorithms and access to ADMET and physicochemical property predictions on bioisosteric replacements.
Medicinal and computational chemists use sparkV10 to generate novel and diverse active compounds by replacing sections of existing molecules with bioisosteric fragments. The results are used to create or improve IP positions and optimize leads while minimizing ADME and toxicity issues. sparkV10 is available for deployment on standard desktop computers and can be integrated into workflow technologies. sparkV10 will:
• Generate highly innovative ideas for lead molecules in new areas of chemical space, overcoming the ‘chemotype trap’.
• Grow fragments to generate novel, drug-like molecules.
• Filter results to find the bioisostere with the right mix of physicochemical properties and biological activity.
• Tailor results by selecting the chemistry allowed for the replacement moieties.
• Display results in detail side-by-side and cluster similar chemical scaffolds.
• Search for moieties from real, published or unexplored compound databases or create custom databases based on proprietary chemistry.
Cresset CEO, Dr Robert Scoffin said, “This update to sparkV10 reflects the new names of the molecule design tools in our Next Generation Chemistry Software portfolio. sparkV10 builds on the excellent results of FieldStere to give companies improved IP positions by patent-busting or patent-expansion as well as benefiting from lower-risk and lower-cost strategies for the discovery of new chemical entities. Additionally, by exploring bioisosteric replacements and using field-similar rather than structure-similar molecules, sparkV10 generates new leads, even in crowded therapeutic areas.”
Scientists interested in Cresset’s Next Generation Chemistry Software can download free demos from the company’s website.
Meeting the needs of computational and medicinal chemists, Cresset’s new suite of Next Generation Chemistry Software comprises: forgeV10 a powerful computational suite to understand SAR and design; torchV10 an intuitive design and 3D SAR tool for medicinal chemists; torchV10lite a free 3D molecule viewing, editing and drawing tool; blazeV10 an amazing ligand based virtual screening tool; sparkV10 an exciting and powerful way of generating novel and diverse structures.
For further information on the complete range of software and services available from Cresset, please visit www.cresset-group.com, follow Cresset on Twitter (@cressetgroup) or join the LinkedIn group.
About Cresset Group Ltd
Cresset develops software for calculating and comparing the molecular Field characteristics of chemical compounds. Field technology uses the surface properties of molecules to evaluate their activities and properties, rather than relying on 2D structure similarity, which enables Cresset’s users to find more interesting, novel and relevant results than other methods. Cresset’s Fields provide a smarter, structure independent way of hit-finding, lead switching and lead optimization in drug discovery and other chemistry-based research projects. Cresset’s Field technologies have been successfully applied to a very wide range of target classes, with and without structural information, on over 100 projects for major pharmaceutical and biotechnology companies. www.cresset-group.com