Boston Delft Tokyo

Pyxis Discovery provides computational chemistry based services in the early stages of drug discovery. We use our tools and expertise in design and selection of screening libraries, hit follow-up, hit to lead, and lead optimization.

Our expertise includes:

  • Combinatorial library enumeration
  • Ligand-based library design
  • Pharmacophore modeling
  • Clustering, similarity and diversity analysis
  • Structure-based design
  • Homology modeling
  • Protein-Ligand complex elucidation
  • Virtual screening
  • Chemoinformatics
  • Statistical data modeling (QSAR, decision trees)