SEPT 28, 2023

Structure-Based Drug Discovery Without a Structure: Enabling Accurate FEP+ Predictions for Challenging Targets and ADMET Anti-Targets


Edward Miller, Senior Director at Schrödinger
Jeremie Vendome, Director at Schrödinger


In recent years, Schrödinger has led a deep transformation in the field of structure-based drug discovery, where free energy perturbation (FEP+) has emerged as an in silico assay with enormous and increasing impact on active drug discovery programs. However, the application of this technology is constrained by the availability of accurate structure for the relevant protein-ligand complex. And while advances in cryo-EM and AlphaFold are giving access to an ever increasing number of structures across diverse protein classes, significant refinement and accurate ligand placement is necessary to use these models for accurate FEP+ calculations.

During this webinar, Ed Miller, Director of Protein Structure Modeling and Jeremie Vendome, Director of Applications Science and Research Enablement at Schrödinger, will showcase the successful utilization of unique technologies and dedicated workflows to enable accurate FEP+ predictions for:

  • Challenging on-targets, including the use of AlphaFold models for structure-based design of GPCRs
  • Off-target liabilities, including common ADMET anti-targets CYP3A4 and hERG
    Examples from active drug discovery programs will be presented.

Finally, the speakers will describe how dedicated Target Enablement Research Services can give you full access to these technologies and Schrödinger’s expertise to enable FEP+ for your own program.