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Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations.
Tavina L. Offutt
Robert V. Swift
Rommie E. Amaro
Published in:
J. Chem. Inf. Model. (2016)
Keyphrases
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virtual screening
molecular dynamics simulations
molecular dynamics
chemical structures
drug discovery
similarity searching
high throughput
binding sites
scoring function
similarity search
fine grained
protein folding
database
chemical compounds
optimal assignment
data streams
machine learning
data mining