CASCADE
CASCADE stands for ChemicAl Shift CAlculation with DEep learning. It is a stereochemistry-aware online calculator for NMR chemical shifts using a graph network approach developed at Colorado State University. Molecular input can be specified as SMILES or through the graphical interface. An automated workflow executes 3D structure embedding and MMFF conformer searching. The full ensemble of optimized conformations are passed to a trained graph neural network to predict the NMR chemical shift (in ppm) for each carbon.
Publications
Publication:
Guan, Y.; Sowndarya, S. V. S.; Gallegos, L. C.; St. John P. C.; Paton, R. S. Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network Chem. Sci. 2021, 12, 12012-12026 doi.org/10.1039/D1SC03343C