Chemical Information

The goal is to provide services to facilitate chemistry-based research.


We ensure the following services:

  • Software installation
  • Support for secure data storage
  • Experimental data archiving
  • Perennity of the information
  • Chemical stock management
  • Storage and on-line processing of analytic results
  • Development of cheminformatics tools for data mining and results analysis

Programs and computer resources for chemistry available at ISIC

During the last 20 years we have been involved in the development of many tools accessible from the internet that are used by over 10’000 chemists every day !

Some tools are worldwide recognized and are top-ranked in google:

The development of a database allowing to store any kind of information as well as to track analytical requests has been an important project and is available internally at ( Many innovative programs allowing to visualize and analyse the data were developed to reach this goal and recently were used to teach structural analysis, cheminformatics and organic chemistry on-line.

Currently the automatic analysis of NMR spectra as well as the data mining of NMR, IR and mass spectra are our main research topics.

Workshop on Chemical Information

September 14, 2018

We are pleased to invite you to our sixth “Lausanne Workshop on Chemical Information”. The goal of this workshop is to put together people interested in Chemical Information in order to share ideas and future perspectives in this field. We hope that leaving this workshop everybody will have learn something and will be in hurry to implement or develop new ideas that hopefully will be presented in the future.

Organizing comittee :

  • Peter Ertl (Novartis, Basel)
  • Thomas Mueller (Novartis, Basel)
  • Thomas Sander (Actelion, Basel)
  • Christian Rufener (Actelion, Basel)
  • Igor Tetko (Institute for Bioinformatics, Germany)
  • Reiner Dieden (Belgium)
  • Damiano Banfi (EPFL, Lausanne)
  • Luc Patiny (EPFL, Lausanne)

Sponsored by:




Two Decades of Online Teaching: Trends, Challenges, and Future Directions

R. Turin; L. Patiny 

Chimia. 2023-10-01. Vol. 77, num. 10, p. 683-687. DOI : 10.2533/chimia.2023.683.


Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

K. M. Jablonka; L. Patiny; B. Smit 

Journal Of Chemical Education. 2022-02-08. Vol. 99, num. 2, p. 561-569. DOI : 10.1021/acs.jchemed.1c01101.

Making the collective knowledge of chemistry open and machine actionable

K. M. Jablonka; L. Patiny; B. Smit 

Nature Chemistry. 2022-04-01. Vol. 14, num. 4, p. 365-376. DOI : 10.1038/s41557-022-00910-7.

Simultaneous mass spectrometry analysis of cisplatin with oligonucleotide-peptide mixtures: implications for the mechanism of action

F. Mansouri; L. Patiny; D. Ortiz; L. Menin; C. A. Davey et al. 

Journal Of Biological Inorganic Chemistry. 2022-01-22. Vol. 27, p. 239–248. DOI : 10.1007/s00775-022-01924-9.


Participatory research to monitor lake water pollution

R. Aronoff; A. Dussuet; R. Erismann; S. Erismann; L. Patiny et al. 

Ecological Solutions And Evidence. 2021-07-01. Vol. 2, num. 3, p. e12094. DOI : 10.1002/2688-8319.12094.

Nature-Inspired Circular-Economy Recycling for Proteins: Proof of Concept

S. Giaveri; A. M. Schmitt; L. Roset Julia; V. Scamarcio; A. Murello et al. 

Advanced Materials. 2021-09-23.  p. 2104581. DOI : 10.1002/adma.202104581.

A data-driven perspective on the colours of metal-organic frameworks

K. M. Jablonka; S. M. Moosavi; M. Asgari; C. Ireland; L. Patiny et al. 

Chemical Science. 2021-03-14. Vol. 12, num. 10, p. 3587-3598. DOI : 10.1039/d0sc05337f.


Aom(2)S: A new web-based application for DNA/RNA tandem mass spectrometry data interpretation

D. Ortiz; N. Gasilova; F. Sepulveda; L. Patiny; P. J. Dyson et al. 

Rapid Communications In Mass Spectrometry. 2020-12-15. Vol. 34, num. 23, p. e8927. DOI : 10.1002/rcm.8927.


A biosensor for measuring NAD(+) levels at the point of care

Q. Yu; N. Pourmandi; L. Xue; C. Gondrand; S. Fabritz et al. 

Nature Metabolism. 2019-12-01. Vol. 1, num. 12, p. 1219-1225. DOI : 10.1038/s42255-019-0151-7.


The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public

L. Patiny; M. Zasso; D. Kostro; A. Bernal; A. Castillo et al. 

MAGNETIC RESONANCE IN CHEMISTRY. 2018. Vol. 56, num. 6, p. 520-528. DOI : 10.1002/mrc.4669.

Teaching NMR spectra analysis with

L. Patiny; A. Bolanos; A. Castillo; A. Bernal; J. Wist 

MAGNETIC RESONANCE IN CHEMISTRY. 2018. Vol. 56, num. 6, p. 529-534. DOI : 10.1002/mrc.4733.

Augmenting Research, Education, and Outreach with Client-Side Web Programming

L. Abriata; J. Rodrigues; M. Salathe; L. Patiny 

TRENDS IN BIOTECHNOLOGY. 2018. Vol. 36, num. 5, p. 473-476. DOI : 10.1016/j.tibtech.2017.11.009.


Versatile Tool for the Analysis of Metal-Protein Interactions Reveals the Promiscuity of Metallodrug-Protein Interactions

R. F. S. Lee; L. Menin; L. Patiny; D. Ortiz; P. J. Dyson 

Analytical Chemistry. 2017. Vol. 89, num. 22, p. 11985-11989. DOI : 10.1021/acs.analchem.7b02211.

Biochemical and biophysical characterization of ruthenation of BRCA1 RING protein by RAPTA complexes and its E3 ubiquitin ligase activity

P. Temboot; R. F. S. Lee; L. Menin; L. Patiny; P. J. Dyson et al. 

Biochemical And Biophysical Research Communications. 2017. Vol. 488, num. 2, p. 355-361. DOI : 10.1016/j.bbrc.2017.05.052.


Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

A. E. Williamson; P. M. Ylioja; M. N. Robertson; Y. Antonova-Koch; V. Avery et al. 

Acs Central Science. 2016. Vol. 2, num. 10, p. 687-701. DOI : 10.1021/acscentsci.6b00086.

Ask Erno: a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra

A. M. Castillo; A. Bernal; R. Dieden; L. Patiny; J. Wist 

Journal Of Cheminformatics. 2016. Vol. 8, p. 26. DOI : 10.1186/s13321-016-0134-6.

Development of a systematic computer vision-based method to analyse and compare images of false identity documents for forensic intelligence purposes-Part I: Acquisition, calibration and validation issues

M. Auberson; S. Baechler; M. Zasso; T. Genessay; L. Patiny et al. 

Forensic Science International. 2016. Vol. 260, p. 74-84. DOI : 10.1016/j.forsciint.2016.01.016.


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

J. R. Vanderveen; L. Patiny; C. B. Chalifoux; M. J. Jessop; P. G. Jessop 

Green Chemistry. 2015. Vol. 17, num. 12, p. 5182-5188. DOI : 10.1039/c5gc01022e.

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

X. Jin; M. Awale; M. Zasso; D. Kostro; L. Patiny et al. 

Bmc Bioinformatics. 2015. Vol. 16, p. 339. DOI : 10.1186/s12859-015-0776-9.

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

A. M. Castillo; A. Bernal; L. Patiny; J. Wist 

Magnetic Resonance In Chemistry. 2015. Vol. 53, num. 8, p. 603-611. DOI : 10.1002/mrc.4272.

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

P. Ertl; L. Patiny; T. Sander; C. Rufener; M. Zasso 

Journal Of Cheminformatics. 2015. Vol. 7, p. 10. DOI : 10.1186/s13321-015-0061-y.

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

A. Bernal; A. M. Castillo; F. Gonzalez; L. Patiny; J. Wist 

Journal Of Chemical Physics. 2015. Vol. 142, num. 7, p. 074103. DOI : 10.1063/1.4907898.


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

I. V. Tetko; Y. Sushko; S. Novotarskyi; L. Patiny; I. Kondratov et al. 

Journal Of Chemical Information And Modeling. 2014. Vol. 54, num. 12, p. 3320-3329. DOI : 10.1021/ci5005288.

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

R. Griss; A. Schena; L. Reymond; L. Patiny; D. Werner et al. 

Nature Chemical Biology. 2014. Vol. 10, p. E2510-E2517. DOI : 10.1038/nchembio.1554.

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

A. M. Castillo; A. Bernal; L. Patiny; J. Wist 

Journal Of Cheminformatics. 2014. Vol. 6, p. 9. DOI : 10.1186/1758-2946-6-9.


Fast and shift-insensitive similarity comparisons of NMR using a tree-representation of spectra

A. Mauricio Castillo; L. Uribe; L. Patiny; J. Wist 

Chemometrics And Intelligent Laboratory Systems. 2013. Vol. 127, p. 1-6. DOI : 10.1016/j.chemolab.2013.05.009.

ChemCalc: a building block for tomorrow’s chemical infrastructure

L. Patiny; A. Borel 

Journal of Chemical Information and Modeling. 2013. Vol. 53, num. 5, p. 1223-1228. DOI : 10.1021/ci300563h.


Monitoring of illicit pill distribution networks using an image collection exploration framework

J. Camargo; P. Esseiva; F. Gonzalez; J. Wist; L. Patiny 

Forensic Science International. 2012. Vol. 223, num. 1-3, p. 298-305. DOI : 10.1016/j.forsciint.2012.10.004.

Assessment of Intra- and Intermolecular Effects by Computational NMR

D. F. Dos Santos Alves Jana / A-C. Corminboeuf (Dir.)  

Lausanne, EPFL, 2012. 

Structural Analysis from Classroom to Laboratory

J. Wist; L. Patiny 

Journal Of Chemical Education. 2012. Vol. 89, p. 1083-1083. DOI : 10.1021/ed200476h.


Fast and accurate algorithm for the simulation of NMR spectra of large spin systems

A. M. Castillo; L. Patiny; J. Wist 

Journal Of Magnetic Resonance. 2011. Vol. 209, p. 123-130. DOI : 10.1016/j.jmr.2010.12.008.

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

I. Sushko; S. Novotarskyi; R. Koerner; A. K. Pandey; M. Rupp et al. 

Journal Of Computer-Aided Molecular Design. 2011. Vol. 25, p. 533-554. DOI : 10.1007/s10822-011-9440-2.


Antimalarial and antitubercular nostocarboline and eudistomin derivatives: synthesis, in vitro and in vivo biological evaluation

S. Bonazzi; D. Barbaras; L. Patiny; R. Scopelliti; P. Schneider et al. 

Bioorganic & medicinal chemistry. 2010. Vol. 18, num. 4, p. 1464-76. DOI : 10.1016/j.bmc.2010.01.013.


Vers la prédiction de spectres RMN. Comparaison de méthodes existantes

T. Cretton 


Site Selective Functionalization of Fluorinated Nitrogen Heterocycles

M. Schlosser; A. Borel; L. Patiny 

Fluorinated Heterocycles; Washington, DC: American Chemical Society, 2009. p. 23-37.

2008 Resurrecting and processing NMR spectra on-line

D. Banfi; L. Patiny 

2008. Fall Meeting of the Swiss-Chemical-Society, Lausanne, SWITZERLAND, Sep 12, 2007. p. 280-281. DOI : 10.2533/chimia.2008.280.


Création d’exercices “en ligne” de chimie adapté au niveau du gymnase

H. Rosset 



Nouveaux algorithmes de prédiction de propriétés physico-chimiques

L-G. Minoia 



Pseudo-prolines: Reversible, conformational trap of cyclosporin C as novel concept for prodrug design

O. Turpin; M. Mutter; L. Patiny 

Chimia. 2004. Vol. 58, num. 4, p. 237-240. DOI : 10.2533/000942904777678000.

Versatile synthesis of Boc protected hydrazinoacetic acid and its application to the chemoselective ligation of TASP molecules

D. Banfi; M. Mutter; L. Patiny 

Protein and Peptide Letters. 2004. Vol. 11, num. 6, p. 539-542. DOI : 10.2174/0929866043406274.

Switch peptides in statu nascendi: Induction of conformational transitions relevant to degenerative diseases

M. Mutter; A. Chandravarkar; C. Boyat; J. Lopez; S. Dos Santos et al. 

Angewandte Chemie, International Edition. 2004. Vol. 43, num. 32, p. 4172-4178. DOI : 10.1002/anie.200454045.


Reversible ligations under physiological conditions

D. Banfi; M. Mutter; L. Patiny 

Biopolymers. 2003. Vol. 71, num. 3, p. 349-349.

Synthesis and characterization of constrained cyclosporin A derivatives containing a pseudo-proline group

L. Patiny; J. Guichou; M. Keller; O. Turpin; T. Ruckle et al. 

Tetrahedron. 2003. Vol. 59, num. 28, p. 5241-5249. DOI : 10.1016/S0040-4020(03)00770-1.


Pseudo-prolines (Psi Pro): direct insertion of Psi Pro systems into cysteine containing peptides

J. Guichou; L. Patiny; M. Mutter 

Tetrahedron Letters. 2002. Vol. 43, num. 24, p. 4389-4390. DOI : 10.1016/S0040-4039(02)00755-4.

Preclinical development of a vaccine ‘against smoking’

E. H. Cerny; R. Levy; J. Mauel; M. Mpandi; M. Mutter et al. 

Onkologie. 2002. Vol. 25, num. 5, p. 406-411.

Structure-activity studies of novel D-Ser8-cyclosporine A derivatives as potential anti-HIV drugs

L. Patiny; J-F. Guichou; J. Lage; O. Turpin; A. Hamel et al. 

2002.  p. 1020-1021.


Evolutionary principles for generating protein mimetics: Directed assembly of peptide loops on topological templates

D. Banfi; B. Mandal; M. Mutter; L. Patiny 

Acta Biochimica Polonica. 2001. Vol. 48, num. 4, p. 1105-1107. DOI : 10.18388/abp.2001_3872.

Pseudoproline-containing analogues of morphiceptin and endomorphin-2: Evidence for a cis Tyr-Pro amide bond in the bioactive conformation

M. Keller; C. Boissard; L. Patiny; N. Chung; C. Lemieux et al. 

Journal of Medicinal Chemistry. 2001. Vol. 44, num. 23, p. 3896-3903. DOI : 10.1021/jm000332e.

Pseudoproline libraries for tuning inhibitors of SH3 domain mediated protein-protein interactions

J. Fernandez-Carneado; P. Durieux; L. Patiny; Y. Tatsu; D. Grell et al. 

2001.  p. 185-186.


Pseudoprolines: Targeting a cis conformation in a mimetic of the gp120 v3 loop of HIV-1

A. Wittelsberger; M. Keller; L. Scarpellino; L. Patiny; H. Acha-Orbea et al. 

Angewandte Chemie, International Edition. 2000. Vol. 39, num. 6, p. 1111-1115. DOI : 10.1002/(SICI)1521-3773(20000317)39:6<1111::AID-ANIE1111>3.0.CO;2-D.

Synthetic routes to NEtXaa(4)-cyclosporin A derivatives as potential anti-HIV I drugs

F. Hubler; T. Ruckle; L. Patiny; T. Muamba; J. Guichou et al. 

Tetrahedron Letters. 2000. Vol. 41, num. 37, p. 7193-7196. DOI : 10.1016/S0040-4039(00)01267-3.

Pseudoprolines (Psi Pro) in drug design: Direct insertion of Psi Pro systems into cyclosporin C

M. Keller; T. Wohr; P. Dumy; L. Patiny; M. Mutter 

Chemistry – A European Journal. 2000. Vol. 6, num. 23, p. 4358-4363. DOI : 10.1002/1521-3765(20001201)6:23%3C4358::AID-CHEM4358%3E3.0.CO;2-W.