An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.
Yasemin YesiltepeNiranjan GovindThomas O. MetzRyan S. RenslowPublished in: J. Cheminformatics (2022)
Keyphrases
- chemical compounds
- chemical reactions
- virtual screening
- drug discovery
- nmr spectra
- high level
- error rate
- high precision
- support vector
- high dimensional
- computational cost
- high accuracy
- identification rate
- data sets
- chemical reaction
- similarity searching
- prediction accuracy
- computational efficiency
- structured data
- higher level
- small number
- social networks
- data mining
- real world