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Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge.
Zhaofeng Ye
Matthew P. Baumgartner
Bentley M. Wingert
Carlos J. Camacho
Published in:
J. Comput. Aided Mol. Des. (2016)
Keyphrases
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grand challenge
optimal strategy
virtual screening
decision problems
chemical structures
similarity searching
autonomous driving
monte carlo
drug discovery
mathematical models
high throughput
database
similarity search
special case
computational complexity
binding sites
optimal policy