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Ligand-based Drug Design

We routinely apply Ligand-based drug design (LBDD) to identify and design new compounds with similar features to known biologically active molecules, aiming to replicate or enhance their biological activity. This approach is particularly useful when information about the biological target's structure is limited or unavailable.

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A more in-depth view

Our scientists select and apply a range of ligand-based strategies adapted to your project needs.

  • Identify new hit matter by virtually screening billions of commercially available compounds (shape or pharmacophore modelling).
  • Define the spatial arrangement of chemical features that drive protein recognition (3D-QSAR) to help design more potent and selective drugs.
  • Unearth new chemical scaffolds leading to improved IP positions or addressing development liabilities (core hopping and bioisosteric scouting).
  • Define ligands 3D geometry and physicochemical properties (e.g. pKa, tautomeric equilibrium, solubility) using ab initio quantum mechanical (QM) calculations to fine tune Lead series.

By integrating Ligand-Based modelling, our drug discovery experts will make giant scientific leaps for your projects, saving you months of unnecessary research work.