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Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets.
Tamer M. Ibrahim
Matthias R. Bauer
Frank M. Boeckler
Published in:
J. Cheminformatics (2014)
Keyphrases
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virtual screening
drug discovery
similarity searching
chemical structures
high throughput
scoring function
binding sites
similarity search
structural properties
structural features
chemical compounds
drug design
knn
protein structure
scientific data
discovery process