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Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening.
Niu Huang
Chakrapani Kalyanaraman
John J. Irwin
Matthew P. Jacobson
Published in:
J. Chem. Inf. Model. (2006)
Keyphrases
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virtual screening
drug discovery
similarity searching
chemical structures
high throughput
scoring function
binding sites
similarity search
real world
early stage
biological data
drug design
data points
gene ontology