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Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity.
Flavien Quintus
Olivier Sperandio
Julien Grynberg
Michel Petitjean
Pierre Tufféry
Published in:
BMC Bioinform. (2009)
Keyphrases
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search algorithm
search space
drug discovery
similarity measure
search methods
search efficiency
structural similarity
social networks
similarity function
partial order
distance measure
euclidean distance
search strategies
binding sites
drug design