Discover and exploit the kinetic hot spots of your target
Benefits
Optimization of interaction kinetics is a non-trivial task, much less explored than traditional affinity optimizations. Through the Sprint™ platform we can provide a comprehensive understanding of structure-kinetics relationships. This will give you an advantage in the optimization of leads into a new drug.
Deliverables
• A quantitative model for interaction kinetics
• A structural interpretation of structure-kinetics relationships
• Identification of kinetic hot spots
• Conceptual platform for structure-kinetics optimizations
Technical Details
The proprietary strategy developed by Beactica for calculating quantitative structure-kinetics relationships (QSKR) and to make a structural interpretation of the results is based on a combination of several techniques, as illustrated in the figure. In the first part of the scheme, selected ligand-based descriptors important for describing the kinetics are calculated. By combining the ligand-based descriptors with interaction-based descriptors, multivariate modelling can provide a quantitative model for the kinetics. This model also provides the basis for a structural interpretation and the identification of kinetic hot spots within the protein. A pharmacophore approach works as an alternative, fully ligand-based method.
Figure. The Sprint™ workflow used at Beactica to model quantitative structure-kinetics relationships.
