Behind the scenes of Flare’s alchemical Free Energy Calculations
Last month, Giovanna Tedesco gave a sneak peek at some of the new features in the upcoming release of Flare™ ...
We are delighted to announce the release of a new version of Forge, our computational chemistry workbench for ligand-based design. This version, V10.3, includes over 70 new or improved features.
The development of our applications is always guided by our customers and this release is bursting with features that you have asked for. A few of these are described below but there is no substitute for using the software for yourself to see the new features in action.
Activity Miner has been a huge hit since its release last year. You told us that you enjoy the powerful yet intuitive interface, that it has helped you to find and understand critical regions in your SAR and that it has helped your medicinal chemists rapidly assess the SAR landscape of projects. However, the number one request has been for selectivity cliffs – the use of multiple activities to look for changes that disproportionately change one activity relative to another. In this release of Forge we are have included this functionality.
Activity miner now supports multiple activities and displays activity cliff information for all activities and all compounds in a matrix of all compounds or relative to a single compound. All the new data created a major challenge – how were we going to present multiple activity cliffs using multiple similarity metrics for many compounds in an easy to understand way? However, we think we have succeeded in the task that you set us (below) but please tell us how well it works for you on your data!