August 2019 newsletter
Sneak peek at Flare V3.0 for structure-based design Giovanna Tedesco gives a sneak peek at some of the new functionality in Flare ...
At our European User Group Meeting last month, Paolo Tosco presented on a collaborative project with BioBlocks, a specialist medicinal chemistry and drug discovery company. How Cresset helped identify 2,000 representative compounds to synthesize, from a virtual set of 80,000, is detailed in the blog Large-scale compound clustering in 3D.
Activity Atlas is a new component of Forge, our ligand design and SAR analysis workbench. The case study Tackling selectivity with Activity Atlas demonstrates the use of Activity Atlas in analyzing the SAR of a series of antagonists (adenosine A1, A2a and A3) with the objective of investigating and understanding the electrostatic, hydrophobic and shape features which underlie receptor selectivity.
Users of Spark now have access to the Spark CSD Fragment Database, a new database of fragments from the world’s most comprehensive curated collection of 3D small molecule organic and metal-organic crystal structures. Cresset and the Cambridge Crystallographic Data Centre (CCDC) have collaborated to create this new database from CCDC’s Cambridge Structural Database (CSD). The Spark CSD Fragment Database complements the current Spark databases, which include databases based on screening compounds, literature reports and theoretical rings.
Technical division presentations and posters:
Skolnik Award Symposium and Reception: