Tools for fragment based drug discovery

Binding Orientation

< Binding Site LocationStructure Elucidation >


We have developed a methodology to perform molecular docking of ligands to a target restrained by experimental information, in this case the Chemical Shift Perturbations or CSPs. The procedure has been tested on a PPI target and it was found that the binding site was well defined. This procedure could be applied to ligands for which CSPs and resonance assignments of the protein target are available. It is fast and considerably aids MedChem efforts.


This methodology can be used supplementary to CSP mapping for Binding Site Location but is not required for high resolution Structure Elucidation.

< Binding Site LocationStructure Elucidation >