Tuesday 5th

Drug Discovery

Chair: Robert Clark

9:00-9:30 10. Back to the Roots of Cheminformatics: New Tools to Explore Chemical-reaction Space
Nadine Schneider, Novartis Institutes for BioMedical Research (Abstract)
9:30-10:00 11. Network Pharmacology and New Chemical Entities: Computational Modelling, Application and Validation of the Approach in Multiple Therapeutic Area
Ben Allen and Sree Vadlamudi, e-Therapeutics (Abstract) (Presentation)
10:00-10:30 12. Chemical Genetics from Public Datasources – Challenges in Building and Analysing a Phenotypic Screening Collection
Tim James, Evotec (UK) (Abstract) (Presentation)


Tea/Coffee (Exhibition and Poster areas)

Algorithmic Techniques I

Chair: Nathan Brown

11:00-11:30 13. Chemical Similarity Based on Graph Edit Distance: Efficient Implementation and the Challenges of Evaluation
Roger Sayle, NextMove Software (Abstract) (Presentation)
11:30-12:00 14. The Astex Fragment Network
Richard Hall, Astex Pharmaceuticals (Abstract)
12:00-12:30 15. Calvin Mooers and the Early History of Chemical Information
Andrew Dalke, Andrew Dalke Scientific AB (Abstract)

12:30-14:00 Poster and Exhibition Session
Buffet Lunch

Algorithmic Techniques II

Chair: Peter Ertl

14:00-14:30 16. Is There a Role for the Integral Equation Theory of Molecular Liquids in Chemical Informatics?
David Palmer, University of Strathclyde (Abstract)
14:30-15:00 17. Teaching Distance Geometry About Experimental Torsion Preferences: Using What We Know
Sereina Riniker, ETH Zurich (Abstract)
15:00-15:30 18. Target-pairs for Synergistic Biological Activity: A Systematic Data Mining Approach
David Schaller, Freie Universität Berlin (Abstract) (Presentation)


Tea/Coffee (Exhibition and Poster areas)

Proteins and Protein-ligand Interactions I

Chair: Paul Finn

16:00-16:30 19. PLIP: Fully Automated Protein–Ligand Interaction Profiler
Sebastian Salentin, Technische Universität Dresden (Abstract) (Presentation)
16:30-17:00 20. Dynamic Undocking and the Quasi-bound State as Tools for Drug Design
Sergio Ruiz-Carmona, Institut de Biomedicina de la Universitat de Barcelona (Abstract)
17:00-17:30 21. EDIA: Estimating Electron Density Support for Individual Atoms in X-ray Structures
Agnes Meyder, University of Hamburg (Abstract)

18:30-late Conference Dinner

Coaches to Cathedral: 18:30

Coaches to The Edge: 22:00

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