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.
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.
- 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.
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.