Research never stops

Research informatics & in silico drug discovery


The huge quantity of data that drug discovery generates both externally and internally requires that data informatics is at the heart of any modern research organisation. The Research Informatics department integrates the disciplines of computational chemistry, bioinformatics, systems integration, data management and support informatics. The team empowers the discovery scientists to deliver data-driven design hypotheses using commercial, proprietary and bespoke software offerings.

In short, the department delivers in silico drug discovery and can be engaged in a stand-alone capacity or fully integrated with our discovery partners.

Our capabilities support:

  • Target identification: What disease pathway and what interaction partners?
  • Phenotypic deconvolution and drug repurposing: What compounds, what targets?
  • Binding site detection and ligandability: Can I identify a binding site and is it druggable?
  • Hit identification: How can I identify novel actives?
  • Hit Expansion: How can I provide evidence of structure-activity relationship (“SAR”)?
  • Multi-objective SAR Design: How can I go from fragment to drug-like molecules with a designed poly-pharmacology?
  • Ligand optimisation: How do I optimise my ligand-protein interactions using structure-based drug discovery? How do I turn my actives into drugs?

For more detailed information, please click on this link or contact us at

Research informatics & in silico drug discovery