July 2016 newsletter

Activity Atlas analysis of sodium channel antagonists (part I)

Activity Atlas is a component of Forge, our ligand design and SAR analysis workbench. The case study Activity Atlas analysis of sodium channel antagonists (part I) demonstrates the use of Activity Atlas in analyzing the SAR of the phenyl ring in a small series of Nav1.7 sodium channel antagonists, in the absence of crystallographic information about the bioactive conformation.

July 2016 updated Spark reagent databases available for download

The July 2016 release of the eMolecules reagent databases is now available for download.

GUI tips and tricks

• How to use the eMolecules reagents databases in Spark, and access ordering information for the results
• How to transfer structures from chemical structure drawing packages into Torch
• See more tips and tricks

Cresset Discovery Services business case studies

• Engaging with Cresset Discovery Services: CDS offers bespoke in silico services for small molecule discovery for pharmaceuticals, agrochemicals, flavors and fragrances. Martin Slater explains the process of engagement, from the first contact to the final deliverables.
• Identifying protein targets: Computational approaches to identifying protein targets offer significant shortcuts by narrowing the search down to a few likely candidates. Martin Slater describes how an academic group saved time and money by outsourcing a protein identification project to Cresset Discovery Services as a very cost effective way of cutting down their list of potential targets.

Symposium on Innovative Software for the Discovery and Design of Novel Compounds

Hear how existing customers use Cresset software, understand how Cresset solutions can increase the effectiveness of your discovery programs and see demonstrations of Cresset software.

• September 19th, Bangalore, India
• September 21st, Pune, India

News, publication, presentation, poster

• BASF Crop Protection chooses Cresset software for small molecule discovery and design
• Chemical Reaction, Innovations in Pharmaceutical Technology, July 2016
• Examining the diversity of large collections of building blocks in 3D as presented at Sheffield Chemoinformatics Conference 2016
• Activity cliffs defining PI3K subtype selectivity identified, visualized and explained with Activity Miner