UK-QSAR Spring 2022 Meeting

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Registrations are closed

Thank you for registering for the Spring 2022 UK QSAR meeting.

UK-QSAR Spring 2022 Meeting

Registrations are sold out, however, you can still register to be added to the waitlist. You will be notified if tickets become available.

When and where

Date and time

Tuesday, April 26, 2022 · 9am - 5pm BST


Howard Theatre Downing College Cambridge CB2 1QF United Kingdom

About this event

Please join us for the UK-QSAR Spring 2022 Meeting, happening April 26, 2022 at Downing College, Cambridge, UK.

UK-QSAR Spring 2022 Meeting will be held in person this year and will be themed around Free Energy Calculations in Drug Discovery.

Please note that attendance for this event is limited. If you register after we have reached capacity, you will automatically be added to a waitlist and notified if a spot becomes available.

This year's meeting is organized by OpenEye Scientific. We look forward to seeing you there.


Tuesday, April 26th

  • 9:00: Open registration, coffee/tea
  • 9:45: Welcome and Opening Remarks, Geoff Skillman, CSO, OpenEye Scientific
  • Session 1 — Chair: Christopher Bayly, OpenEye Scientific

  • 10:00: Jonathan Essex, University of Southampton - Is the sampling of water in protein-ligand systems a solved problem?
  • 10:30: David Hahn, Janssen - Large Scale Free Energy Calculations in Drug Discovery
  • 11:00 – 11:30: Break
  • Session 2 — Chair: Gunther Stahl, OpenEye Scientific

  • 11:30: Francois Berenger, University of Tokyo - Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking
  • 12:00: Christopher Bayly, OpenEye Scientific - Binding Free Energies in Orion: a Parallel Universe
  • 12:30 – 14:00: Lunch
  • Session 3 — Chair: TBA

  • 14:00: Bert de Groot, MPI Goettingen - High throughput relative and absolute non-equilibrium binding free energies with pmx
  • 14:30: Hannah Bruce Macdonald, Merck - Application of free energy methods for lead optimisation
  • 15:00 – 15:30: Break
  • Session 4 — Chair: Christopher Bayly, OpenEye Scientific

  • 15:30: Peter Coveney, UCL - Assembling an arsenal to achieve reliable free energy calculations
  • 16:00: Martin Packer, AstraZeneca - Impact of FEP in prospective molecular design - moving from single edges to large virtual libraries
  • 16:30: Geoff Skillman, OpenEye Scientific - Concluding remarks, poster winner announcement and close.
  • About the organizer

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