Our tools are not limited to only providing a score that can be used to rank ligands. We graphically represent ligands, showing their Electrostatic Complementarity™ surface or mapping their SAR with Activity Atlas™ highlighting groups that are not fully optimised, allowing teams to focus their attention on the specific regions that require most attention. Our 3D-field QSAR tool also provides a powerful method to validate and prioritize ideas, allowing teams to confidently explore more challenging ligand designs.
A key differentiator in our approach is the application of Free Energy Perturbation (FEP), which provides highly accurate binding affinity predictions. FEP has been successfully deployed across multiple lead optimization projects, helping to prioritize design ideas for synthesis based on precise affinity calculations. Additionally, we use FEP to assess off-target interactions, identifying potential liabilities early and guiding compound selection toward safer and more selective profiles. This targeted use of FEP, combined with our expertise in structure and ligand-based design, ensures that we optimize compounds efficiently, reducing costly iterations and accelerating the path to preclinical stages.
