De Novo Protein & Chemical Design for Drug Discovery

De novo protein and chemical design for drug discovery

De novo design uses generative computational methods to create entirely new proteins and small molecules with desired properties, rather than screening existing libraries. Advances in deep generative models and structure prediction now allow researchers to design binders, biologics and novel chemical scaffolds tailored to a specific therapeutic target, dramatically expanding the accessible design space in drug discovery.

We combine modern generative AI with physics-based validation to propose, optimise and prioritise novel proteins and molecules that are focused, synthesisable and experimentally testable.

Our Services

• De novo protein and binder design (RFdiffusion, ProteinMPNN)
• Generative small-molecule design and optimisation
• Structure prediction and complex modelling (AlphaFold)
• Structure-based and ligand-based design
• ADMET and drug-likeness prediction
• Docking and molecular-dynamics validation
• Lead optimisation for potency and selectivity
• Candidate ranking and shortlisting for synthesis

This accelerates early discovery by delivering a focused set of high-quality, experimentally testable candidates.