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Chemical Biology Core Facility

Small molecules play essential roles in many areas of basic research and are often used to address important biological questions.

Computational Chemistry

Computational chemistry methods are integral to the process of active molecule identification and optimisation. These include:

  • Chemoinformatics approaches
  • Molecular modelling
  • Computational screening using ligand-based and structure-based design strategies
  • Managing compound acquisition through our chemistry partners
  • Commercial software available: SYBYL-X including SurflexDock and SurflexSim, LeadIT including FlexX and FlexS, Muse, Spartan
  • Access to the HPC compute cluster at EMBL which provides access to more than 5800 CPUs for scientific computing at EMBL

Structural biology

  • Protein structure visualisation (3D visualisation capabilities)
  • Binding site identification
  • Analysis of interaction profiles of ligands inside a binding site
  • Homology modeling; leveraging known protein structures to unknowns with similar sequence

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