forge

Activity Miner™ features

  GUI CLI
Available in Forge
Find 3D activity cliffs
Find 2D activity cliffs
Generate full matrix of disparities for all molecules
Generate full matrix of similarities for all molecules
 
Change the 3D similarity metric to operate on shape, electrostatics or both
 
Choose from 4 alternative 2D similarity metrics to find activity cliffs
Apply an error value to all biological activity measurements to ensure meaningful results
Load activities as log units or transform them from linear measurements automatically
Incorporate into workflows and protocols to deploy to other users or perform complex statistics on the results
 
Use the activity view to see SAR at a glance with the nearest neighbours to any molecule displayed with activity and disparity information
 
Browse through your SAR by focusing on the nearest neighbours to successive compounds
 
See the most important changes to your molecules in a table together with associated changes in properties like ligand efficiency
 
Mark any pair of molecules as favorites for export or later examination
 
Cluster your dataset on your chosen similarity metric, 2D or 3D (Forge only)
 
Select and display all molecules in a cluster in the main Forge interface
 
Display the disparity matrix as a heatmap with full zoom and select functionality
 
Display any pair of molecules in their 3D alignment together with electrostatic and shape properties
 
See how the difference in the electrostatic field of any pair of molecules to understand root causes of observed activity changes