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Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity.
Ana Gallegos Saliner
David Robert
Xavier Gironés
Ramon Carbó-Dorca
Published in:
J. Comput. Aided Mol. Des. (2001)
Keyphrases
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semantic structure
euclidean distance
structural information
structural similarity
drug discovery
data mining
three dimensional
similarity measure
distance measure
tree structure
similarity metric
molecular structures