Computer Aided Design Services (CADD)

Peakdale combines expert modelling and first class synthetic chemistry knowledge to ensure that projects are chemistry driven whilst maximising CADD technology. Peakdale has experience in a range of CADD techniques from protein and ligand modelling, structure based design methods, cheminformatics for data management and, crucially, ADMET.

The Company has developed peakradar™ for in silico profiling of drug-likeness, using a dataset of orally available drugs to determine drug-like space for individual or arrays of compounds. Core capabilities:

  1. Virtual screening
  • vHTS of compound databases using either docking or pharmacophore methods
  • Filtering of compound databases for drug-likeness using peakradar™ parameters
  • Further virtual screening using more rigorous computational analysis to reduce the number of false positives
  • Homology modelling
  1. Array design
  • Design of both focused and diverse compound arrays using ligand and / or structure based design methods
  • Focused design using either combinatorial docking and / or pharmacophore screening
  • Diversity analysis to ensure virtual libraries encompass available chemical space
  • Filtering, including peakradar™ derived values, ensures drug-likeness of resulting arrays
  1. Hit-to-lead and lead optimisation
  • Lead docking analysis involving more rigorous assessment of protein-ligand complexes
  • Induced fit docking for dealing with protein flexibility
  • QM-MM methods for in-depth understanding of critical interactions
  • Free energy simulations for improved binding affinity models
  • Lead hopping from known compounds to discover new and patentable compounds
  • QSAR, pharmacophore and 3D-QSAR methods for optimisation of compounds and understanding of SAR data
  1. ADMET
  • Ability to predict many important drug-like properties
  • Develop predictive QSPR models
  • Peakradar™ for assessing drug-likeness of individual compounds and / or compound databases
  • Design and development of hERG free solubilising groups
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