3D structure-based molecular design

SeeSAR is a suite of three modules which seamlessly interact to help you visualise and predict protein-ligand interactions in 3D.

StarDrop’s SeeSAR modules

The SeeSAR™ modules for StarDrop provide state-of-the-art and scientifically rigorous approaches to understanding the 3D binding of your compounds to their protein targets. Developed in collaboration with BioSolveIT, SeeSAR enables you to easily visualise ligand protein structure and identify key interactions driving binding affinity.

3D design in three ways

Try the SeeSAR modules

SeeSAR View

Visualise your ligands in their protein environment to identify the key interactions driving binding affinity in 3D. These structures can be derived from X-ray crystallography or predicted with any docking software. Additionally, visualise surfaces and H-bond networks to assess the quality of each pose and identify opportunities for optimisation.

Watch View video

SeeSAR Affinity

Using the award-winning HYDE scoring method, analyse your ligand’s binding affinity with visual atomic contributions and torsion angle heat maps to relate the computational assessments to free energies.

These methods can be applied to docking poses generated using any third-party software, seamlessly linked via the StarDrop Pose Generation Interface.

Watch Affinity video

SeeSAR Pose

Generate compound poses for virtual screening and interactive 3D design using FlexX docking. Fast template docking enables you to edit compounds with real-time feedback, while maintaining an established binding mode. Combined with the SeeSAR Affinity module, you can assess the impact of new optimisations on binding energetics.

Watch Pose video

Structure-based design resources

Would you like to try the SeeSAR modules?

The SeeSAR modules are available as optional modules for StarDrop. To try StarDrop please complete the form and a member of the team will get in touch to understand your needs.