Structure-Based Drug Discovery Without a Structure: Enabling GPCRs, ADMET Targets, and AlphaFold Predictions with IFD-MD and FEP+

The importance of pursuing a structure-based drug discovery (SBDD) strategy has significantly increased in recent years due to the emergence of advanced physics-based methods that offer high predictive capabilities. These methods have proven to be effective in accelerating the discovery of new clinical compounds. However, their application is constrained by the availability of accurate protein structural models, particularly for off-target and ADMET liabilities, which are typically addressed using less precise ligand-based strategies.

While the proliferation of available structures across diverse protein classes is now possible due to advances in cryo-EM and AlphaFold, significant refinement and accurate ligand placement is required to use these models in rigorous physics-based methods.

During this in-person event, Dr. Ed Miller, Director of Protein Structure Modeling at Schrödinger, will showcase the successful utilization of IFD-MD and FEP+ to expand structure-based drug design to encompass both on-targets and off-targets (including common anti-targets such as CYP3A4), as well as targets with no experimental structures. Examples from active drug discovery programs will be presented.

Agenda

Due to limited availability and the fact that the event is exclusively in person, we highly recommend securing your attendance at your earliest convenience to guarantee your spot.