Webinar: Passive Permeability of Drug-like Molecules from Weighted Ensemble Simulations in the Cloud

Posted by OpenEye Scientific on May 13, 2022

Please join us for the 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 Thursday, May 26, 2022 at 10 a.m. EDT.

Webinar Summary

This miniWebinar presents 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.

Please register here for the webinar, which will be hosted through GoToWebinar.

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Webinar Agenda

In this webinar, Dr. LeBard will highlight 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
Please register here for the webinar, which will be hosted through GoToWebinar.

Webinar Times

This event takes place from 10 - 10:30 a.m. U.S. Eastern Daylight Time (EDT) translated into your timezone below:

  • 4 – 4:30 p.m. | Central European Summer Time (CEST)
  • 3 – 3:30 p.m. | British Summer Time (BST)
  • 10 – 10:30 a.m. | U.S. Eastern Daylight Time (EDT)
  • 9 – 9:30 a.m. | U.S. Central Daylight Time (CDT)
  • 8 – 8:30 a.m. | U.S. Mountain Daylight Time (MDT)
  • 7 – 7:30 a.m. | U.S. Pacific Daylight Time (PDT)

Please register here for the webinar, which will be hosted through GoToWebinar.

For those who are unable to attend, a recording also will be available. To receive the link to the recorded webinar, please register. You will be notified when the link to the recording is available. 

About MiniWebinars

OpenEye miniWebinars are designed to deliver compact information on the latest science and discovery from OpenEye. Your time is valuable. OpenEye’s miniWebinar format maximizes your learning from the experts in only 30 minutes. 

Please register here for the webinar, which will be hosted through GoToWebinar.