Find and understand activity and selectivity cliffs in your SAR
The Activity Miner component of Flare enables rapid navigation of complex SAR, highlighting key activity changes. Dedicated interfaces enable detailed investigation of activity cliffs and near neighbors to enhance your understanding. Use it to compare selected molecules for changes in electrostatics, shape or protein interactions or to cluster using 3D or 2D relationships.
Activity Miner explains the reasons behind an activity change. It offers multiple views of the data to help you find key molecule pairs in your SAR. For each pair, Activity Miner shows you how the electrostatic and shape properties differ, building an understanding of how to design better compounds with better properties. The different views enable you to focus on different aspects of your SAR.
The Disparity Matrix is a sortable table of all molecule pairs, showing how each compound compares with all other compounds.
The innovative Activity View combines near neighbor analysis with activity cliff data, showing the local SAR colored by activity change.
The top pairs table highlights critical points in your SAR. It displays pairs of molecules that show the greatest change in activity relative to the change in structure, enabling you to understand the changes that have the most impact on your project.
The Cluster View makes it easy to see how your compounds relate to each other using cluster analysis based on 3D or 2D similarity.