PLASMODESMA, NMR-based deconvolution method
CASC4DE has contributed to the development of Plasmodesma, an automated NMR-based pharmacophoric deconvolution method for plant extracts. It has also set up a dedicated data analysis server.
This technique allows to reduce considerably the time needed to identify active compounds from natural extracts. Thus it represents a non-negligible resource for drug discovery.
This method is based on the automatic acquisition of a standard set of NMR experiments from a medium-sized set of samples differing by their bioactivity. From this, a pipeline is run and the data is analysed by leveraging machine learning approaches in order to extract the molecular spectral fingerprints of the active compounds from unrefined fractions of a crude extract.
About Plasmodesma method and web service:
Regarding the analytical method itself : L. Margueritte, P. Markov, L. Chiron, J.-P. Starck, C. Vonthron-Sénécheau, M. Bourjot & M.-A. Delsuc, « Automatic differential analysis of NMR experiments in complex samples. » Magn. Reson. Chem., (2018), 56, 469–479.
A simplified Plasmodesma data analysis service is available freely on the internet http://plasmodesma.igbmc.science (under the Cecill A licence) and has an interactive user-friendly graphic interface. Read more on Faraday Discuss., 2019,218, 441-458 10.1039/C8FD00242H