'Computation and Chemoinformatics' workshop

Monday 18th May 2015
Wolfson Seminar Room, CRL, Mansfield Road, Oxford
Session 1 Chair: Jeremy Robertson
(Open to Department)
09:30 Alexandra Simperler (Imperial College, London)
Translating real life to xyz coordinates: geometries, energies and reactions of molecules
11:00 Break
11:30 Alexandra Simperler (Imperial College, London)
In-silico experiments: how to get molecular properties
13:00 Lunch


Session 2 Chair: David Hodgson

13:45 Josep Prous & Antoni Valencia (Prous Institute of Biomedical Research, Barcelona)
Introduction to predictive pharmacology and toxicology
15:15 Break
15:30 Josep Prous & Antoni Valencia (Prous Institute of Biomedical Research, Barcelona)
Case studies - SYMMETRY as an integrated in-silico approach to drug discovery and safety evaluation
17:00 Break

Session 3 Chair: Angela Russell
17:15 KEYNOTE SPEAKER: Garrett Morris (Crysalin Ltd)
An odyssey in computer-aided drug discovery: docking, MD, and fragments
18:00 Q&A
18:15 Close
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Download a PDF version of the computation and chemoinformatics workshop programme.