Large-scale compound clustering in 3D
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.
Tackling selectivity with Activity Atlas
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.
Announcing the Spark CSD Fragment Database
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.
- Cresset releases Torch V10.4 – Outstanding new tools help medicinal chemists make the best compound design decisions
- Activity Atlas for complex SAR interpretation – New in Forge V10.4 from Cresset
- Fragments and conformations from the CCDC’s Cambridge Structural Database accessible through Cresset’s Spark
Meet us at 250th ACS National Meeting and Exposition
Technical division presentations and posters:
- Examining the diversity of large collections of building blocks in 3D #COMP 67
- Rapid technique for new scaffold generation II: What is the best source of inspiration? #MEDI 90
- Is this compound worth making? #MEDI 92
- Is it worth making? Assessing the information content of new structures #COMP 431
- Map your project’s SAR with Activity Atlas
- Rapid technique for new scaffold generation
- Using electrostatics and shape to gain new perspectives in medicinal chemistry design
Skolnik Award Symposium and Reception:
- We are sponsoring the ACS CINF Herman Skolnik Award symposium and reception on August 18