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:

“NMR prediction”, first position: http://www.nmrdb.org/predictor
“NMR simulation”: first position: http://www.nmrdb.org/simulator
“Isotopic distribution”: third place: http://www.chemcalc.org

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 (https://eln.epfl.ch). 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)

Head

Luc Patiny

Position: Scientist
Office: CH G1 621

[email protected]+41 21 693 94 69

Publications

2023

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.

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

Head

Luc Patiny

Publications

2023

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

2022

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

Making the collective knowledge of chemistry open and machine actionable

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

2021

Participatory research to monitor lake water pollution

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

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

2020

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

2019

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

2018

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

Teaching NMR spectra analysis with nmr.cheminfo.org

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

2017

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

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

2016

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

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

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

2015

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

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

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

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

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

2014

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

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

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

2013

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

ChemCalc: a building block for tomorrow’s chemical infrastructure

2012

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

Assessment of Intra- and Intermolecular Effects by Computational NMR

Structural Analysis from Classroom to Laboratory

2011

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

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

2010

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

2009

Vers la prédiction de spectres RMN. Comparaison de méthodes existantes

Site Selective Functionalization of Fluorinated Nitrogen Heterocycles

2008

www.nmrdb.org: Resurrecting and processing NMR spectra on-line

2007

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

2005

Nouveaux algorithmes de prédiction de propriétés physico-chimiques

2004

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

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

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

2003

Reversible ligations under physiological conditions

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

2002

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

Preclinical development of a vaccine ‘against smoking’

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

2001

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

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

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

2000

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

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

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