Computational Chemistry

Molecular modeling

View of molecular docking of a small molecule
Computational chemistry at Prestwick Chemical is fully integrated in drug discovery projects or might be offered for exploratory chemistry. We work closely with medicinal chemists and biologists to support the design of novel compounds and accelerate projects. We offer a full range of services using dedicated tools:
  • Pharmacophore modelling (Ligand-based and Structure-based)
  • Pharmacophore-based virtual screening (hit finding, scaffold hopping)
  • Docking (SAR, binding mode analysis)
  • ADME and physicochemical property prediction
  • Data mining and data visualization & analysis
  • In silico profiling (off-targets activity)
  • Bioinformatics (homology modelling, active site identification)
  • Design and enumeration of chemical libraries