Drug Design

The ultimate goal of designing a successful clinical candidate is dependent upon a number of competing factors. For small orally available molecules high binding in primary assays needs to be balanced with solubility, membrane penetration, MW, reactivity, chemical synthetic tractability and so on. Often the final destination of the drug will guide its property profile.

Docking has been proven to enrich hit finding from the millions of compounds in corporate collections. Thus �virtual screening� has had a significant impact by significantly reducing time and costs of bioassays by identifying probable hits, optimising diversity and designing focussed libraries.

Similarly, ligand-based design using pharmacophore mapping is now routinely used in database searching before any HTS/MTS is performed.

The DDG has access to specialist algorithms for fragment based de dovo design for generating focussed libraries and scaffold hopping.

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