Determining relations between structure and docking quality
Bo Hanssen & Sander JansSupervisor: Prof. dr. Gert Vriend
17-02-2012
Outline•Introduction•Software•Self-/crossdocking•Experiment•Templates•Code•Results•Discussion
Introduction• Will better structures lead to better docking quality?
Software
Self Docking• Astex Diverse Set• 85 proteins and their
cocrystallized ligands
Cross Docking• Set from Nabuurs et al.• 21 proteins and their
‘cross’ligands
Nabuurs et al. J. Med Chem. 2007, 50, 6507-6518Hartshorn et al. J. Med. Chem. 2007, 50, 726-741
Experiment
Templates• Apo vs. Holo
Code
Results
Discussion• WHAT_CHECK errors.• How to analyze data (PCA?)• Flexor not working optimal, ok to edit?
Questions?
