3D Structure-based design
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.
SeeSAR is a suite of three modules which seamlessly interact to help you visualise and predict protein-ligand interactions in 3D.
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.
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.
To find out more about the SeeSAR Affinity module, see our short video on the right.
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.
For an overview of this module, watch here
The SeeSAR modules are available as optional modules for StarDrop. To find out more about StarDrop and SeeSAR, to arrange an online demonstration or to try StarDrop for yourself, please contact us.
“Take a look at our presentation titled “Bridging the dimensions: Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry” where we discuss how information from 2D ADME models can be superimposed on 3D views of protein-ligand complexes.”
With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.