Molecular Modelling to Support Drug Formulation for Small Molecule and Biologic Drugs


John C. Shelley


  • Complementary use of machine learning and physics-based modeling contribute to the drug development and formulation process
  • Molecular modelling provides a basic understanding of the structure and behaviour of drugs as formulated that compliments experimental data and informs decision making in drug formulation
  • API and excipient physical and chemical property prediction for small molecule drug formulations
  • Characterization of drug-drug and drug-excipient association including drug-polymer interactions in small molecule and biologics formulations
  • Provide structural insights into concentrated protein solutions and predict viscosity, aggregation, and the effect of excipients