flare™
Activity Miner™
Find and understand activity and selectivity cliffs in your SAR
A clear rationale for changes in activity and inspiration for how to exploit this knowledge in future design iterations
The Activity Miner component of Flare enables rapid navigation of complex SAR, highlighting key activity changes. Dedicated views 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.
- Rapidly navigate structure activity relationships, even on large datasets
- Find the critical regions of activity using activity cliff analysis
- Understand the electrostatic and shape changes that cause a difference in activity and selectivity
- See how new compounds relate to the entire history of the project, finding relationships that would otherwise be missed
- Design new compounds with confidence based on insights you gained in Activity Miner
Multiple views of your SAR for maximum insight
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.
Disparity Matrix
The Disparity Matrix is a sortable table of all molecule pairs, showing how each compound compares with all other compounds.
- Strong colors correspond to large disparities, making it easy to identify a drop off or increase in potency
- Select a cell to display a pair of compounds in the 3D window, where you can explore similarities and differences in the electrostatics and shape
- Expand the matrix with multiple activities to highlight key selectivity information
- Filter and sort the matrix to find the most similar molecule pairs
Explore the SAR around one compound
The innovative Activity View combines near neighbor analysis with activity cliff data, showing the local SAR colored by activity change.
- Choose a compound of interest and compare it with its close neighbors, viewing activity, selectivity, similarity and differences
- Structural differences are highlighted in the view, making it easy for you to see what changes you’ve already made
- Select any of the neighbors to inspect the electrostatic and shape differences in more detail in the 3D window
- Double click on a neighbor to make it the new focus molecule and compare it with its nearest neighbors
Find the most significant changes
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.
- Find important pairs of molecules with the structural changes highlighted
- See key changes in activity and physicochemical properties for each pair
- Save pairs as favorites for further analysis
- Understand the electrostatic and shape differences in 3D for every change
- Re-sort the table by any property or value
Gather similar compounds together
The Cluster View makes it easy to see how your compounds relate to each other using cluster analysis based on 3D or 2D similarity.
- Get an insight into the chemical diversity of your dataset
- Visualize the spread of activities across clusters to identify homogenous subsets and important outliers
- Tag or export molecules according to cluster membership
- Display any cluster in Flare for further analysis
- Select any compound to display the activity and structure in 2D and 3D