Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups.
James T. MetzJeffrey R. HuthPhilip J. HajdukPublished in: J. Comput. Aided Mol. Des. (2007)
Keyphrases
- chemical compounds
- predicting protein
- drug discovery
- chemical reaction
- protein structure
- association rules
- chemical reactions
- image enhancement
- production rules
- virtual screening
- protein sequences
- background knowledge
- amino acids
- protein folding
- rule sets
- decision rules
- knowledge base
- protein interaction
- molecular dynamics
- image processing