Cresset, a provider of software and services for small molecule discovery and design, has announced the release of Forge V10.4, the latest version of its computational chemistry workbench for ligand-based design.
Using Activity Atlas, a new component in Forge, users can summarise complex SAR as a 3D visualisation. In addition, Activity Atlas enables users to understand complex selectivity data at a glance, condense a large table of SAR data into a single picture, and analyse the SAR of users’ data series from different viewpoints.
'Activity Atlas 3D visualisations tell you what active molecules have in common, which regions you have explored, and help you pinpoint critical regions of SAR,' explained 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.'