Workshop 2021

Finally we will meet again! This year the workshop will take place at the "refuge du Laviau" in Saint-Sulpice on September 10, 2021. It is the perfect location to gather together, enjoy the view on the Geneva lake and share exciting new ideas.

As usual attending the workshop is free of charge but don't forget to register as the number of available places is limited.

No registration available. All seats are unfortunately allocated.



10h00 - 10h30


10h30 - 10h35


Luc Patiny

10h35 - 10h40

Metabolite Identification with Public Spectral Libraries

Mahnoor Zulfiqar: (Friedrich Schiller University Jena, Germany)

10h40 - 10h45

Rule-based in-silico Fragmentation for the Analysis of Natural Product Chemical Space

Jonas Schaub: (Friedrich Schiller University Jena, Germany)

10h45 - 10h50

Automatic metabolite quantification in proton nmr spectra of urine samples

Alejandro Bolanos (University of Valle, Cali, Colombia)

10h50 - 11h00

Enzymatic transformer

David Kreutter (Bern university)

11h00 - 11h10

RAScore and GDB retrosynthesis

Amol Thakkar (Bern University)

11h10 - 11h45


Little coffee break


11h45 - 12h00

ChemSpace Atlas

Dragos Horvath (University of Strasbourg, France)

12h00 - 12h15

Tailor-design of a web-based MS data processing App.

Jessica Desport (UvA, Netherlands)

12h15 - 12h30

Archive forge, a tool to assist researchers in the generation of field-specific metadata-rich archives

Damien Jeannerat (, Geneva)

12h30 - 14h30



14h30 - 14h50

Chemical rule enhanced reaction mapping

Thomas Sander (Idorsia, Basel)

14h50 - 15h10

OCHEM Open source : how to make strong AI models ?

Guillaume Godin (Firmenich, Geneva)

15h10 - 15h30

NMRium: an open-source React component to process and visualize NMR spectra.

Luc Patiny (Zakodium, Lonay)

15h30 - 15h50

How to handle some billion molecules with Cassandra DB

Modest Korff (Idorsia, Basel)

15h50 - 16h20


Little coffee break


16h20 - 16h40

Learning the Language of Chemical Reactions - Atom by Atom

Philippe Schwaller (IBM Research, Zurich)

16h40 - 17h00

Predicting yield of chemical compounds using CRS

Igor Tetko (Helmholtz Zentrum München)

17h00 - 17h20

Fun with Functional Groups

Peter Ertl (Novartis, Basel)

17h20 - 23h00


Aperitif and our traditional barbecue


How to reach the workshop

The workshop will take place in the 'Refuge de Laviau' in Saint-Sulpice.

It is very close to 2 bus stops: "Saint-Sulpice, Venoge Sud" and "Saint-Sulpice, Venoge Nord". You can find the easiest way to go there by public transport on this website.

If you come by car there is enough free parking place next to the conference room.