Use Strain Explorer to analyze how much a ligand relaxes from its starting conformation, compare local and global strain estimates, inspect a 2D strain map, and export results for reporting or further work in SAMSON.

Strain Explorer is designed for ligand libraries stored in SDF files. It keeps the imported ligands in memory, computes strain values with either UFF or UMA backends, and displays the results in a sortable table with 2D depictions, SMILES, SDF properties, strain values, RMSDs, and status messages.

What Strain Explorer does

Strain Explorer can help you:

• load one or many ligands from an SDF file;
• compute local strain from the imported pose;
• compute global strain using a torsional search over rotatable bonds;
• compare ligands in a table with sorting and quick filtering;
• visualize a ligand-specific strain map in a side panel;
• send selected ligands to the SAMSON document as aligned conformations;
• export selected or all ligands to SDF;
• export a ligand report to PDF.

Visit this page for the complete documentation.