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A graph-based approach to construct target-focused libraries for virtual screening.
Misagh Naderi
Chris Alvin
Yun Ding
Supratik Mukhopadhyay
Michal Brylinski
Published in:
J. Cheminformatics (2016)
Keyphrases
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virtual screening
drug discovery
chemical structures
similarity searching
random walk
directed graph
bipartite graph
structured data
high throughput
weighted graph
data structure
data collection
directed acyclic graph
graph mining
sequence data
binding sites