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Protein pocket and ligand shape comparison and its application in virtual screening.
Matthias Wirth
Andrea Volkamer
Vincent Zoete
Friedrich Rippmann
Olivier Michielin
Matthias Rarey
Wolfgang H. B. Sauer
Published in:
J. Comput. Aided Mol. Des. (2013)
Keyphrases
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virtual screening
drug discovery
chemical structures
similarity searching
high throughput
scoring function
binding sites
chemical compounds
drug design
data analysis
pairwise
similarity search
early stage
biological systems
optimal assignment