Warwick Pocket Workshop on Molecular Recognition

New Paradigms in Molecular Recognition: Binding sites, pockets, grooves and holes.

Date: 10-11 September 2015

Venue: Arden and School of Life Sciences, University of Warwick

Organisers: Professor Richard Napier, Dr Veselina Uzunova, Mussa Quareshy

Programme.

Sessions will include a plenary seminar followed by a practical workshop or tutored exercises.

Thurs 10th Sept:

10.00 Arrival and coffee

10.30 Opening plenary and scene setting (Professor Richard Napier)

Exercise: Compound searches to Data Warrior

11.45 From ligand databases to binding. 
ChEMBL, ChemSpider searches and compound screens through to primary screening data.
(Dr. Martin Neuenschwander, Institute of Molecular Pharmacology FMP, Berlin)

12.30 lunch

13.30 – 15.30 Data analysis and troubleshooting. Use of KNIME, curve fitting and data analyses
(Dr. Martin Neuenschwander, Institute of Molecular Pharmacology FMP, Berlin)

Exercises: Screening compounds, using KNIME, data analysis

15.30-16.00 break

16.00 – 17.30 Measuring binding. Contributions from water, ions, H-bonds, van der Waals, polar and non-polar surfaces
(Dr Iain Manfield, Centre for Biomolecular Interactions, Astbury centre, University of Leeds)

Exercises: Interaction case studies; the good, the bad and the ugly.

18.00 Dinner

19.30 Flash presentations from participants

20.00 – 21.30 Posters and project discussions

Friday 11th Sept

09.00 –11.00 Ligand docking and Tomodock. Simulating binding and screening for binders
(Dr Veselina Uzunova, School of Life Sciences, University of Warwick)

Exercises: Docking in general, precision docking and pathways to docking

11.00-11.15 break

11.15 – 13.00 Computational Chemistry in Drug Discovery: current practice
(Dr Darren Green, Director - Computational Chemistry - UK - RD Platform Technology & Science, GSK)

Exercises: Visualising binding, docking and assembly

13.00 lunch

13.45 – 15.30 Computational Chemistry in Drug Discovery: the future?
(Dr Darren Green, Director - Computational Chemistry - UK - RD Platform Technology & Science, GSK)

Exercises: From PyMol to movies in Chimera

15.30 break

15.45 – 17.00 Group focus exercises, Tomodock or movies.

Final wrap-up and discussion

17.00 end