Please watch the On Demand miniWebinar: Passive Permeability of Drug-like Molecules from Weighted Ensemble Simulations in the Cloud presented by David LeBard, Principal Scientific Developer and Head of the Enhanced Sampling Group at OpenEye on May 26, 2022.
This miniWebinar presented a new kinetic model of passive membrane permeability, which has been applied to a set of drug-like molecules to gain a better understanding of their detailed permeation mechanisms.
By leveraging the large-scale compute power in the Orion platform, the Permeability Floe takes advantage of the combination of on-demand cloud resources with the underlying OpenEye and WESTPA toolkits to perform extreme scale calculations with the push of a button. The only input requirement for a permeability calculation is a 2D or 3D molecular graph, while the floe itself organizes, performs, and analyzes the simulation.
In this webinar, Dr. LeBard highlighted several aspects of the permeability model including:
- Background on membrane permeation
- Introduction to our kinetic model of permeability
- Evaluation of the model
- Permeation trajectories of a few drug-like molecules
- Preliminary statistical analysis of the model