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Comparing Fingerprints for Ligand-Based Virtual Screening: A Fast and Scalable Approach for Unbiased Evaluation.
Lewis J. Martin
Michael T. Bowen
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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virtual screening
drug discovery
chemical structures
similarity searching
binding sites
scoring function
feature space
high throughput
data structure
knn
database systems
optimal assignment