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Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure.
Carlos Garcia-Hernandez
Alberto Fernández
Francesc Serratosa
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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virtual screening
graph edit distance
similarity measure
edit distance
similarity searching
drug discovery
similarity search
graph matching
high throughput
binding sites
pairwise
scoring function
metric space
distance measure
clustering method
graph kernels
discovery process
pattern recognition
data mining