C 1D NMR Spectra as QSPR Descriptors.

Egon L. Willighagen H. M. G. W. Denissen Ron Wehrens Lutgarde M. C. Buydens

Published in: J. Chem. Inf. Model. (2006)

Keyphrases

nmr spectra
chemical compounds
nuclear magnetic resonance
drug discovery
random forest
biological networks
feature vectors
graph data
graph kernels
social networks