July 2015 newsletter

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 cliff summary maps
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.

Recent news

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

linkedin-ACS-Fall-2015_newsletterPresentations from booth #516 on August 17 and 18:

  • 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

See times and locations of presentations and posters.