Enabling Medicinal and Computational Chemists to Find New Structures in New Chemical Space
Welwyn Garden City, UK (19th September 2012) Cresset, innovative provider of software and services for molecule designers, unveils Spark, 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 Spark 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. Spark is available for deployment on standard desktop computers and can be integrated into workflow technologies. Spark 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 Spark reflects the new names of the molecule design tools in our Next Generation Chemistry Software portfolio. Spark 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, Spark generates new leads, even in crowded therapeutic areas.”
Scientists interested in Cresset’s Next Generation Chemistry Software can download a free demo.