Activity Atlas for complex SAR interpretation – new in Forge 10.4 from Cresset

Thu, 23/07/2015 - 17:30

Cambridge, UK, 23rd July 2015 / Sciad NewswireCresset, innovative provider of software and services for small molecule discovery and design, is pleased to announce the release of Forge V10.4, the latest version of the leading computational chemistry workbench for ligand-based design.
Are you struggling with SAR tables? Finding it hard to keep all the SAR in your mind? With Activity Atlas, a new component in Forge, you can easily summarize complex SAR as a 3D visualization. Activity Atlas enables you to:
• understand complex selectivity data at a glance
• condense a large table of SAR data into a single picture
• analyze the SAR of your data series from different viewpoints.
“Activity Atlas 3D visualizations (Figure 1) tell you what active molecules have in common, which regions you have explored, and help you pinpoint critical regions of SAR,” explains Dr Giovanna Tedesco, Forge Product Manager. “This information is very valuable for new molecule design and we believe it will particularly benefit project teams where there is not enough SAR for a traditional 3D-QSAR approach.” steric bulk in this position is detrimental.
Figure 1: Activity Atlas visualization of the critical SAR regions for three receptors: Adenosine A1, Adenosine A2a and Adenosine A3. [Published activity data taken from J. Bajorath, J. Chem. Inf. Model. 51, 258-266, 2011] This information could direct the next molecule design iteration towards (for example) maintaining potency at the A1 receptors while building in selectivity towards A2 and A3. Color coding: Red: more positive increases activity; Blue: more negative increases activity; Green: steric bulk in this position is favorable; Magenta: steric bulk in this position is detrimental.

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Sue Peffer
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About Cresset
Cresset’s software and consulting services are used by chemists from the world’s leading research organizations. Our patented methods deliver novel, realistic results for discovering, designing and optimizing the best small molecules in industry sectors including: agrochemicals, fine chemicals, flavor, fragrance, petrochemicals and pharmaceuticals.