ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Centre National pour la Recherche Scientifique (CNRS): 28

publication · 1 month ago

A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation

by Didier Desmaële, Alexandra Pastor, Arnaud Machelart, Xue Li, Nicolas Willand, Alain Baulard, Priscille Brodin, Ruxandra Gref (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS), Université de Lille)

publication · 1 month ago

Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration

poster · 2 months ago

Allosteric inhibitors targeting 5’-nucleotidases to restore the antitumor therapy efficacy

by A. Braka, R. Rahimova, S. Peyrottes, L. P. Jordheim, L. Chaloin (Centre National pour la Recherche Scientifique (CNRS), Montpellier University, University of Lyon)

publication · 3 months ago

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

by Dragos Horvath, Alexandre Varnek, Christophe Muller, Sébastien Combes, Philippe Roche, Xavier Morelli, Laurent Hoffer, Yuliia V. Voitovich, Brigitt Raux, Aleksey Y. Fedorov, Carine Derviaux, Agnes Amouric, Stephane Betzi, Yves Collette, Kendall Carrasco (Centre National pour la Recherche Scientifique (CNRS), Aix-Marseille University, Lobachevsky State University of Nizhni Novgorod)

poster · 5 months ago

Deep metabolome annotation and the necessity of a thought experiment

by Pierre-Marie Allard, Jonathan Bisson, Alexandre Da Silva, Jean-Luc Wolfender, Olivier P. Thomas, Mehdi Beniddir, Grégory Genta-Jouve (Université Paris Descartes (Paris 5), University of Illinois at Chicago, Centre National pour la Recherche Scientifique (CNRS), University of Geneva, National University of Ireland Galway)

publication · 8 months ago

Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2

by Guillaume Bret, Didier Rognan, Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva (Universidade Federal do Rio de Janeiro, Centre National pour la Recherche Scientifique (CNRS), University of Strasbourg)

publication · 1 year ago

Synthesis of dihydropyrimidine a,g-diketobutanoic acid derivatives targeting HIV integrase

by Luigi A. Agrofoglio, Ozkan Sari, Vincent Roy, Mathieu Metifiot, Christophe Marchand, Yves Pommier, Stephane Bourg, Pascal Bonnet, Raymond F. Schinazi (Centre National pour la Recherche Scientifique (CNRS), Emory University School of Medicine)

publication · 1 year ago

Hexylacrylate-based mixed-mode monolith, a stationary phase for the nano-HPLC separation of structurally related enkephalins

by Ayat Abbood, Christine Herrenknecht, Gaëlle Proczek, Stéphanie Descroix, Jordi Rodrigo, Myriam Taverna, Claire Smadja (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS))

publication · 5 years ago

N-Methyldihydroquinazolinone Derivatives of Retro-2 with Enhanced Efficacy against Shiga Toxin

by Romain Noel, Neetu Gupta, Valérie Pons, Amélie Goudet, Maria Daniela Garcia-Castillo, Aurélien Michau, Jennifer Martinez, David-Alexandre Buisson, Ludger Johannes, Daniel Gillet, Julien Barbier, Jean-Christophe Cintrat (Centre National pour la Recherche Scientifique (CNRS), LabEx LERMIT)

presentation · 5 years ago

Developing new stuff on a solid basis: Academic applications of the ChemAxon API

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

publication · 6 years ago

Antitumor Activity of Pyridocarbazole and Benzopyridoindole Derivatives that Inhibit Protein Kinase CK2

by Renaud Prudent, Virginie Moucadel, Caroline Barette, Frederic Schmidt, Claude Cochet, Jean-Claude Florent, Laurence Lafanechère, Jean-Baptiste Reiser, Chi-Hung Nguyen, Céline F Sautel, Eve Duchemin-Pelletier, Elodie Spreux, Odile Filhol (Centre National pour la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM), Commissariat à l’énergie atomique (CEA), Université Joseph Fourier)

publication · 6 years ago

New potent dual inhibitors of CK2 and Pim kinases: Discovery and structural insight

presentation · 6 years ago

Dealing with 'exotic' similarity metrics - live on the Web

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 6 years ago

French Academic Compound Library: the "Chimiothèque Nationale"

by Anh Kiet Tran Minh (Centre National pour la Recherche Scientifique (CNRS))

publication · 7 years ago

Solvation Parameters of Solutes: An Attempt of Improvements in Characterization and Determination

by Paul Laffort, Pierre Héricourt (Centre National pour la Recherche Scientifique (CNRS))

presentation · 7 years ago

The ScreenDB Virtual Screening Platform - Latest News

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

publication · 7 years ago

Synthesis and Antiprotozoal Activity of N-Alkoxy Analogues of the Trypanocidal Lead Compound 4,4'-Bis(imidazolinylamino)diphenylamine with Improved Human Blood-Brain Barrier Permeability

by Reto Brun, Lidia Nieto, Ainhoa Mascaraque, Florence Miller, Fabienne Glacial, Carlos Rios Martinez, Marcel Kaiser, Christophe Dardonville (University of Basel, Université Paris Descartes (Paris 5), Instituto de Química Médica - CSIC, Centre National pour la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM), Swiss Tropical and Public Health Institute)

publication · 7 years ago

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers

by Alban Arrault, Aurelien Monge, Christophe Marot, Luc Morin-Allory (Université d'Orléans, Centre National pour la Recherche Scientifique (CNRS))

publication · 7 years ago

Anionic pH-sensitive pegylated lipoplexes to deliver DNA to tumors

by Nathalie Mignet, Daniel Scherman, Cyrille Richard, Johanne Seguin, Celine Largeau, Michel Bessodes (École Nationale Supérieure de Chimie de Paris, Université Paris Descartes (Paris 5), Centre National pour la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM))

publication · 7 years ago

Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values

by Paul Laffort, Pierre Héricourt (Centre National pour la Recherche Scientifique (CNRS))

publication · 7 years ago

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

by Dragos Horvath, Gilles Marcou, Alexandre Varnek (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

poster · 8 years ago

Predictive models to detect incorrect atom-atom mapping of reactions using condensed graph of reactions

by Gilles Marcou, Alexandre Varnek, Christophe Muller (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 8 years ago

Interactive structure standardization

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 9 years ago

Pharmacophore and physico-chemical property-colored fragmental descriptors

by Dragos Horvath, Fiorella Ruggiu, Gilles Marcou, Alexandre Varnek (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

featured

presentation · 11 years ago

VSEngine - Similarity & Property prediction based Virtual Screening Web Services

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 12 years ago

Determination of solvation parameters using MarvinSketch

by Paul Laffort (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 12 years ago

Docking@Grid-A Web Portal for Massively Parallel Flexible Docking, using the ChemAxon Toolkit

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

presentation · 13 years ago

pH-dependent Topological Fuzzy Pharmacophore Triplets

by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))