Ligand-based virtual screening under partial shape constraints.

Mathias M. von Behren Matthias Rarey

Published in: J. Comput. Aided Mol. Des. (2017)

Keyphrases

virtual screening
shape constraints
drug discovery
similarity searching
chemical structures
high throughput
object boundaries
binding sites
scoring function
shape model
similarity search
active contours
graph cuts
deformable models
level set
metric space
markov random field
protein sequences
systems biology