C NMR chemical shifts in organic and biological molecules.
Enrico BenassiPublished in: J. Comput. Chem. (2017)
Keyphrases
- chemical compounds
- drug discovery
- nmr spectra
- nuclear magnetic resonance
- virtual screening
- chemical reactions
- molecular level
- biological networks
- biological data
- biological systems
- protein structure
- molecular biology
- life sciences
- database
- early stage
- graph databases
- mass spectrometry
- functional modules
- similarity searching
- high resolution
- neural network
- graph mining
- genetic algorithm
- feature selection
- pattern mining
- interaction networks
- gene expression analysis
- biological processes
- structural features
- scientific data