Publications de Luc Patiny | EPFL Graph Search

Publications associées (32)

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

Luc Patiny, Michaël Giuseppe Zasso, Daniel Kostro

Background: The RCSB Protein Data Bank (PDB) provides public access to experimentally determined 3D-structures of biological macromolecules (proteins, peptides and nucleic acids). While various tools are available to explore the PDB, options to access the ...

Biomed Central Ltd2015

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

Luc Patiny, Michaël Giuseppe Zasso

Following their detection and seizure by police and border guard authorities, false identity and travel documents are usually scanned, producing digital images. This research investigates the potential of these images to classify false identity documents, ...

Elsevier Ireland Ltd2016

Participatory research to monitor lake water pollution

Luc Patiny

A participatory research team, concerned about water quality around Lake Geneva, particularly in the Montreux Bay region where some were lifeguards, ran sampling campaigns to determine summertime levels of lake water pollution. The participants were brough ...

WILEY2021

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

Berend Smit, Luc Patiny, Kevin Maik Jablonka

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

AMER CHEMICAL SOC2022

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

Francesco Stellacci, Laure Menin, Luc Patiny, Daniel Ortiz Trujillo, Anna Murello, Laura Roset Julia, Shiyu Cheng, Vincenzo Scamarcio, Simone Giaveri

The billion tons of synthetic-polymer-based materials (i.e. plastics) produced yearly are a great challenge for humanity. Nature produces even more natural polymers, yet they are sustainable. Proteins are sequence-defined natural polymers that are constant ...

Wiley2021

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

Luc Patiny

This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-li ...

American Chemical Society2014

Making the collective knowledge of chemistry open and machine actionable

Berend Smit, Luc Patiny, Kevin Maik Jablonka

Large amounts of data are generated in chemistry labs-nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chem ...

NATURE PORTFOLIO2022

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

Luc Patiny, Julien Wist

This paper proposes a novel approach for the analysis of illicit tablets based on their visual characteristics. In particular, the paper concentrates on the problem of ecstasy pill seizure profiling and monitoring. The presented method extracts the visual ...

Elsevier Ireland Ltd2012

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

Luc Patiny

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling fram ...

2011

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

Luc Patiny, Julien Wist

The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems contai ...

Academic Press Inc - Elsevier Science2011

Structural Analysis from Classroom to Laboratory

Luc Patiny, Julien Wist

The analysis of spectroscopic data to elucidate chemical structures requires intensive practice. A Web portal is described that allows uploading, storing, simulating, and sharing of spectroscopic data. The Web portal can also be used to create, embed, and ...

2012

Rapid Untargeted Puff-by-Puff Analysis of (Electronic) Cigarette Emissions by Concentric Dielectric Barrier Discharge Ionisation Mass Spectrometry

Natalia Gasilova, Laure Menin, Luc Patiny, Maria Pavlou, Yong-Qi Gao

Despite the soaring popularity of e-cigarettes among teenagers and young adults, our understanding of the full extent of their health hazards have remained limited. This is due to the vast complexities of e-cigarette aerosols and the difficulty in their fu ...

2024

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

Luc Patiny

A virtual or in silico screening approach makes it much easier to identify the molecular structure that best combines efficacy for a specific task with safety and minimum environmental or health impacts. In this approach, software is used to generate a lar ...

Royal Soc Chemistry2015

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

Luc Patiny, Julien Wist

Background: We present "Ask Erno", a self-learning system for the automatic analysis of NMR spectra, consisting of integrated chemical shift assignment and prediction tools. The output of the automatic assignment component initializes and improves a databa ...

Biomed Central Ltd2016

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

Luc Patiny, Julien Wist

Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound metho ...

Amer Inst Physics2015

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

Johan Auwerx, Kai Johnsson, Luc Patiny, Elena Katsyuba, Lin Xue, Qiuliyang Yu

The cellular level of nicotinamide adenine dinucleotide (NAD(+)), through its different functions, affects cellular metabolism and signalling(1-3). A decrease in the NAD(+) content has been associated with various pathologies and physiological aging(4,5), ...

NATURE PUBLISHING GROUP2019

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

Berend Smit, Luc Patiny, Mehrdad Asgari, Seyedmohamad Moosavi, Kevin Maik Jablonka, Christopher Patrick Ireland

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a materi ...

2021

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

Luc Patiny, Julien Wist

A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. ...

Biomed Central Ltd2014

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

Luc Patiny, Damiano Banfi

NMR spectroscopy is certainly the analytical methodology that provides the most information about a molecule but the long-term vision of this information is often lacking. We present here two innovative tools accessible free from the web. NMR assigner allo ...

2008

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

Luc Patiny, Anna Lee

The development of new antimalarial compounds remains a pivotal part of the strategy for malaria elimination. Recent large-scale phenotypic screens have provided a wealth of potential starting points for hit-to-lead campaigns. One such public set is explor ...

2016