Publications de Luc Patiny | EPFL Graph Search

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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 ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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), ...

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 ...

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. ...

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 ...

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 ...

Luc Patiny

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

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

Participatory research to monitor lake water pollution

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

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

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

Making the collective knowledge of chemistry open and machine actionable

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

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

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

Structural Analysis from Classroom to Laboratory

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

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

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

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

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

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

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

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

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