Water analysis uses advanced solvation modelling to explore the distribution, stability, and energetics of water molecules within and around a protein binding site. This enables drug discovery chemists to identify regions where water molecules are energetically favourable or unfavourable, decide which waters may be retained, displaced, or leveraged as water-mediated interactions, and exploit this information during ligand design and optimisation.
Methods such as 3D-RISM (Three-Dimensional Reference Interaction Site Model) and GIST (Grid Inhomogeneous Solvent Theory) give added confidence in your results, and enable you to highlight regions of low water stability that can be exploited to gain additional potency and selectivity in your ligands whether working with an apo or liganded structure.
- Understand water energetics of your protein
- Calculate optimal locations of water around your ligands
- Design new ligands and understand their water interactions
- Perfect protein electrostatic analysis by including stable waters in the calculations
