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4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening.
Andreas Jahn
Lars Rosenbaum
Georg Hinselmann
Andreas Zell
Published in:
J. Cheminformatics (2011)
Keyphrases
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virtual screening
drug discovery
chemical structures
similarity searching
high throughput
bayesian networks
binding sites
scoring function
databases
pairwise
low dimensional
similarity search
metric space