DrugBank's ‘NMR Search’ has been simplified and it now allows users to enter lists of 1H or 13C chemical shifts to search for spectral matches against experimental NMR spectra, predicted NMR spectra or both. Users must provide a chemical shift list (relative intensities are optional), select the nucleus (1H or 13C) of interest and choose a chemical shift tolerance (default of 0.2 ppm for 1H and 2.0 ppm for 13C) before pressing the ‘Search’ button. A typical query produces a browsable table of hits showing the compound name, the DrugBank ID, the structure, the chemical formula, the molecular weight, the chemical shift dot-product-score (a measure of weighted dot product between query peaks and library peaks), the fraction of peak matches and a colored ‘Show Spectrum’ button. Clicking on ‘Show Spectrum’ produces a JSV mirror plot with the input NMR spectrum shown at the top (in red) and the database NMR spectrum shown at the bottom (in blue).
