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Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17.
Mahendra Awale
Jean-Louis Reymond
Published in:
J. Chem. Inf. Model. (2014)
Keyphrases
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virtual screening
drug discovery
chemical structures
similarity searching
binding sites
scoring function
high throughput
similarity search
van der waals
database systems
optimal assignment
pairwise
data sets
data analysis
data collection
metric space