Luc Patiny

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Publications associées (32)

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

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

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

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

Jean-Louis Reymond, Luc Patiny, Daniel Kostro, Michaël Giuseppe Zasso

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

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

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

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

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

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

Luc Patiny, Julien Wist

An efficient method to extract and store information from NMR spectra is proposed that is suitable for comparison and construction of a search engine. This method based on trees doesn't require any peak picking or any pre-treatment of the data and is found ...

Elsevier Science Bv2013

ChemCalc: a building block for tomorrow’s chemical infrastructure

Alain Borel, Luc Patiny

Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical web services, through which servers cou ...

2013

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

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

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

Luc Patiny, Julien Wist, Andrés Mauricio Castillo Robles

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

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

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

Simone Bonazzi, Luc Patiny, Rosario Scopelliti, Karl Gademann, Stewart Cole

The synthesis of nine nostocarboline derivatives with substitutions of the 2-methyl group by alkyl, aryl and functionalized residues, 10 symmetrical bis cationic dimers linking 6-Cl-norharmane through the 2-position and fifteen derivatives of the marine al ...

2010

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

Damiano Banfi, Luc Patiny

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

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