Hit-to-Lead Optimisation
This service allows to advance promising hits to early hit-to-lead optimisation, combining computational refinement (docking, Linear Interaction Energy, QM/MM, Free Energy Perturbation, hydration mapping) with in vitro assays and confirmatory structural and biophysical studies. This integrated approach establishes preliminary structure–activity relationships (SAR) and guides rational design of improved candidates. Outputs include prioritised lead molecules with validated binding profiles and early SAR data, forming a robust foundation for subsequent ADME optimisation.
