The Activity Miner component for Torch and Forge enables rapid navigation of complex SAR, highlighting key activity changes. Critically, Activity Miner gives you a clear rationale for the change in activity and provides inspiration for how to exploit this knowledge in future design iterations.
Activity Miner enables you to:
Activity Miner uses the concept of ‘disparity’ or ‘activity cliffs’ to highlight regions in the SAR where major changes have been observed. Disparity of a pair of molecules is calculated by dividing the activity difference of the pair by the distance between them. Classically, the distance between the pair is measured in terms of structural change using a 2D similarity metric such as circular fingerprints.
In Activity Miner you can choose to use exactly this metric. However, you also have the option to benefit from Cresset’s science that uses electrostatic and shape similarity to define the distance between a pair. This gives insight to important changes in the SAR that would otherwise be missed. Most importantly, it gives the reasons behind the difference in activity, which is vital information for designing new and better compounds.
Choose to use the disparity matrix to see how all compounds compare, the top pairs table to find the most important changes to your molecules, the cluster view (Forge only) to see how your compounds group together or the innovative activity view to explore the SAR around one compound.
Whichever view you choose, you will see how the change in activity is reflected in the 2D similarity or the 3D electrostatic environment of your molecules giving you the knowledge to design better compounds with better properties.