Pre-Conference Workshop Day

Workshop A 10.00 – 12.00

Implementing a Prediction Tool to Uncover Protein-Protein Interactions


Representatives from: Schrödinger

As biologics development progresses, the emphasis on understanding protein interactions to develop better drugs is still prevalent and ever-growing.

Learn from Schrodingers experts on how to:

  • Design better quality biomolecules with predictive methods to optimize molecules from sequence to structure
  • Implement explicit solvent molecular dynamics (MD) simulations that combines physics-based free energy perturbation (FEP) calculations with OPLS4 force field to provide accurate energetics while allowing conformational flexibility
  • Leverage both FEP+ and their constant-pH molecular dynamics (CpHMD) implementation to account for state changes, both upon binding/folding and at different pH values

Workshop B 1.00 – 3.00

Utilizing Artificial Intelligence and Machine Learning to Design and Predict Biologic Candidates’ Safety

  • Andy Vo Senior Scientist II, Computational Toxicology, Abbvie
  • Terry van Vleet Head, Investigative Toxicology & Pathology, Abbvie


With the biologics space developing more candidates every year, the importance of understanding toxicity and addressing these safety aspects is ever-growing. Just as in biologics discovery, prediction tools can help reduce time and costs, and work to supercharge biologics developability.

Join this interactive workshop to learn how to:

  • Assess best-practices for incorporating integrated databases for predictive models for from discovery to development
  • Overcome data quantity & quality challenges to train models
  • Tackle common challenges for end-to-end integration of AI