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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening.
Kristian Birchall
Valerie J. Gillet
Peter Willett
Pierre Ducrot
Claude Luttmann
Published in:
J. Chem. Inf. Model. (2009)
Keyphrases
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virtual screening
chemical structures
drug discovery
similarity searching
graph databases
multi dimensional
similarity measure
pairwise
binding sites
scoring function
subgraph isomorphism
data mining
high dimensional
knn
similarity search
directed graph