Computational Drug Design. Noel M. O’Boyle. Apr 2010 Postgrad course on Comp Chem. References. Computational Drug Design, David C. Young My EBI lecture on protein- ligand docking, http://slideshare.net/baoilleach An Introduction to Cheminformatics , AR Leach, VJ Gillet.
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Noel M. O’Boyle
Postgrad course on Comp Chem
No known ligand
Structure-based drug design (SBDD)
De novo design
Known protein structure
CADD of no use
Need experimental data of some sort
Can apply ADMET filters
Unknown protein structure
AR Leach, VJ Gillet, An Introduction to Cheminformatics
Bojarski, Curr. Top. Med. Chem. 2006, 6, 2005.
Search compound library for actives
Buy or synthesise ‘hits’
See also John Van Drie’s http://pharmacophore.org