January newsletter 2016

Converting patent data into 3D maps of SAR

In this case study, Giovanna Tedesco, used Activity Atlas to analyze the SAR of a large data set of Orexin-2 receptor ligands taken from the patent literature to rapidly investigate and understand the electrostatic, hydrophobic and shape features of each recently published scaffold.

Web clips

We are released two new webclips on features of our software:

• Molecular Alignment in Forge – A quick introduction and demonstration of the different alignment options available in Forge
• Color molecule in 3D using 2D (or other) properties – We show the use of the ‘Color By…’ feature in Torch and Forge that enables visualisation of data (like activity) in the protein binding site using color

Affordable virtual screening with Blaze: Benchmarks

As graphics cards and CPUs have become faster since the release of BlazeGPU, Dr Mark Mackey looks at how the new hardware performs.

Life at the coal face: Cresset Discovery Services

What type of tasks and projects do we work on? Dr Martin Slater explains.

Recent citations

• Tioxazafen: A New Broad-Spectrum Seed Treatment Nematicide: Read our review of the discovery of this new crop protectant which started with a Blaze screen or read the in-depth story here.
• Modelling of Evaporation Clusters and Nanodroplets of Organic Molecules Using Quantum Chemical and the Kinetic Gas Theory Methods.

See all citations.

Drug discovery services alliance

Domainex and Cresset Announce Drug Discovery Services Alliance

Re-Pharm secures patent on RP0217, a re-purposed drug discovered using Forge

This case study describes how Re-Pharm scientists used Forge, Cresset’s computational chemistry suite for understanding SAR and design, to find an active compound that Re-Pharm has patented as a novel anti-inflammatory agent with ‘steroid sparing’ capability.

User Group Meeting: North America | 1 June, Cambridge, MA, USA

Scientific program plus software tips and tricks.
Find out more and register free.

User Group Meeting: Europe | 16-17 June, Cambridge, UK

16 June: Scientific program featuring presentations on Cresset software and Discovery Services plus: Boehringer Ingelheim, Eli Lilly, GlaxoSmithKline, University of Hertfordshire, more to be confirmed.
17 June: Workshops and clinics.
Find out more. Registration will open in February.