Institution: Centre National pour la Recherche Scientifique (CNRS)


Pharmacophore and physico-chemical property-colored fragmental descriptors 

May 20, 2010 - Presentation
Both fragment counts and pharmacophore pattern fingerprints are classical, well-established molecular descriptors, thought to be complementary. The former provide a molecular skeleton-dep…

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

May 29, 2013 - Presentation
The latest developments of our ChemAxon-powered similarity-driven virtual screening servers included implementation of both classical and ‘exotic’ similarity search metrics, n…

The ScreenDB Virtual Screening Platform - Latest News

May 23, 2012 - Presentation
A radical restructuration of our ChemAxon-powered virtual screening web server is ongoing: adoption of new standardization rules, inclusion of various ISIDA property-labeled (thus implici…

Interactive structure standardization

May 18, 2011 - Presentation
We have recently developed a modeler-friendly interactive tool for compound standardization prior to structure-property relationship modeling, including the possibility to evaluate severa…

Determination of solvation parameters using MarvinSketch

Jun 14, 2007 - Presentation
The basic solubility phenomena and some biological properties are due to intermolecular forces well reflected by five independent solvation parameters of solutes and five corresponding so…

VSEngine - Similarity & Property prediction based Virtual Screening Web Services

May 8, 2008 - Presentation
Academic scientists from the chemoinformatics group of Prof. Varnek (Laboratoire d’Infochimie, UMR 7177 – Université Louis Pasteur, Strasbourg) have developed over time vario…

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

Jun 14, 2007 - Presentation
Within the framework of an ongoing, ANR (Agence Nationale de le Recherche) – funded project aimed at developing innovative flexible docking algorithms based on massively distributed GRI…

pH-dependent Topological Fuzzy Pharmacophore Triplets

Jun 8, 2006 - Presentation
This presentation introduces a novel tricentric pharmacophore descriptor – topological (2D) Fuzzy Pharmacophore Triplets, 2D-FPT, featuring several key improvements with respect to stat…

French Academic Compound Library: the “Chimiothèque Nationale”

May 28, 2013 - Presentation
Created in September 2003, the “Chimiothèque Nationale” (CN) – French Academic Compound Library – has for mission to federate collections of synthesis products, n…

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

Jun 16, 2009 - Publication
The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative Structure-Activity Relationships (Q…

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

Jun 8, 2006 - Publication
This paper describes a generalized method to establish the values of the five solvation parameters of solutes, which reflect, together with the five solvation parameters of solvents, the …

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

Apr 7, 2006 - Publication
“The data for 3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC Internat…

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

Feb 22, 2008 - Publication
We are presenting here an updated version of our predictive model of solvation parameters of solutes, based on a simplified molecular topology (J. Chem. Inf. Model, 2006, 46, 1723-1734). …

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

May 18, 2011 - Poster
Atom-Atom Mapping of chemical reactions represents a difficult task, because it should be related on the knowledge of the reaction mechanism. In fact, there exists no algorithm providing …