DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds.
Haruhiko FukayaTaizo OnoPublished in: J. Comput. Chem. (2004)
Keyphrases
- chemical compounds
- nuclear magnetic resonance
- nmr spectra
- drug discovery
- discrete fourier transform
- frequency domain
- structural features
- graph databases
- graph kernels
- graph data
- fourier transform
- biological networks
- subgraph isomorphism
- biological systems
- database
- protein structure
- early stage
- multiresolution
- computer vision
- information retrieval
- databases
- data sets