Molecular Modelling

Molecular modelling encompasses a wide range of skills and tools applied to small molecules, proteins, DNA/RNA and molecular ensembles. Probably the largest application is drug discovery, in the design of small molecules, modified peptides/proteins and therapeutic antibodies.

Critical to many discovery projects is the availability of quality structural information of the candidate target. Homology or comparative modelling can provide the missing link in the absence of a crystal or NMR structure. This has been especially successful when applied to GPCR modelling. As antibodies have become important biologics there are now new tools for antibody loop modelling.

As antibodies have become important biologics there are now new tools for antibody loop modelling. Quantitative tools such electrostatics calculations and Molecular Dynamics are particularly useful for isolating charge interactions, studying proteinprotein binding, solvation and sidechain conformation.

docking
Molecular Modelling

  • Homology modelling
  • Protein electrostatics
  • Site analysis
  • GPCR modelling
  • Molecular Dynamics

Bioinformatics

  • Sequence analysis
  • Database searching
  • Genome analysis (SNPs)
  • Pairwise and multiple alignments
  • Data mining
  • Pattern searching
  • Clustering

Chemoinformatics

  • Database filtering
  • Target focussed screening
  • Property calculations
  • QSAR
  • ADMET profiling

Drug Design

  • Pharmacophore mapping
  • Ligand docking
  • Virtual screening
  • Fragment screening
  • De novo design
  • Library design