Molecular modelling

Modelling modules

Our team provides expertise across the entire drug discovery pipeline:   

• Target identification: In silico binding pocket characterisation studies druggability by analysing macromolecular surfaces for cavities with the right size and properties. Molecular dynamics (MD) simulations assess pocket stability and identify transient pockets.  

• Hit identification: We utilise structure-based virtual screening to search million-scale compound libraries for active chemical matter against your target structure, employing molecular docking, 3D pharmacophore, shape-based and machine learning-based methods.  

• Design–Make–Test–Analyse (DMTA) optimisation: We assist with optimising potency, selectivity and physchem/DMPK properties using advanced tools like molecular docking, MD simulations and free energy calculations.  

• Target structure prediction: In cases of limited structural data, we use ligand-based methods and prediction tools like AlphaFold and homology modelling.