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Computer Aided Drug Discovery

Computational aided drug design (CADD) plays a pivotal role in drug discovery to help understand the molecular interactions between drugs and biological targets. Embedding CADD into the drug discovery process helps focus laboratory efforts and reduce the time and cost associated with developing new therapeutic agents.

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A more in-depth view

Leveraging computing power to ignite drug discover

We offer our CADD expertise as a standalone service supporting your research activities, or fully integrated into our drug discovery packages including chemistry, biology and ADMET services.

Our CADD scientists apply their in-depth expertise in molecular modelling, informatics, data analysis and artificial intelligence to fast track every step of the drug discovery process.

  • Target validation: Binding site analysis and bioinformatics
  • Hit identification: Virtual screening, homology modelling and pharmacophore modelling
  • Hit to Lead: Molecular docking, sparse array design, scaffold hopping, ADMET predictions
  • Lead optimisation: Compound enumeration, 3D-QSAR, Matched Molecular Pair analysis
  • Candidate selection: Human dose predictions, risk assessment

As an extension of your team, we advise on the best scientific approach, apply adapted technologies, and provide detailed interpretation of outputs to help direct the project.

Cutting-edge computing infrastructure

Our computational and medicinal chemists use a combination of commercial and open-source software to empower our drug discovery team, including:

  • Schrodinger®, a state-of-the-art software package enabling the modelling of all molecular interactions
  • DataWarrior to compute physicochemical properties and perform SAR analyses
  • SciFinder(n) to assess synthetic routes and IP evaluation of chemical matter
  • GROMACS to shed light on dynamic mechanisms
  • KNIME to seamlessly manage data workflows
  • Python for script writing, data analysis and Machine Learning

Our CADD infrastructure combines high-end PCs with Azure cloud computing. This means we can perform the most challenging calculations in a reduced timescale and maximise their benefits to the project.