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Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone.
James W. McFarland
Alex Avdeef
Cynthia M. Berger
Oleg A. Raevsky
Published in:
J. Chem. Inf. Comput. Sci. (2001)
Keyphrases
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chemical structures
chemical compounds
drug discovery
virtual screening
combining multiple clusterings
structural features
similarity searching
high dimensional
multi dimensional
biological networks
subgraph isomorphism