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4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening.

Andreas JahnLars RosenbaumGeorg HinselmannAndreas Zell
Published in: J. Cheminformatics (2011)
Keyphrases
  • virtual screening
  • drug discovery
  • chemical structures
  • similarity searching
  • high throughput
  • bayesian networks
  • binding sites
  • scoring function
  • databases
  • pairwise
  • low dimensional
  • similarity search
  • metric space