Publications by Luc Patiny | EPFL Graph Search

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Luc Patiny

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PDB-Explorer: a web-based interactive map of the protein data bank in shape space

A virtual screening approach to identifying the greenest compound for a task: application to switchable-hydrophilicity solvents

Fully automatic assignment of small molecules' NMR spectra without relying on chemical shift predictions

Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra

Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia

A new method for the comparison of H-1 NMR predictors based on tree-similarity of spectra

Bioluminescent sensor proteins for point-of-care therapeutic drug monitoring

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

ChemCalc: a building block for tomorrow’s chemical infrastructure