Institution: Université de Strasbourg


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…

Towards an expert system for predicting reaction conditions: the Michael reaction case

May 20, 2015 - Presentation
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few amongst the reported synthetic protocols …

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…

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…

Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

Jun 21, 2008 - Publication
The design of biologically active compounds from ligand-free protein structures using a structure-based approach is still a major challenge. In this paper, we present a fast knowledge-bas…

Development and Validation of a Novel Protein? Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands

Mar 20, 2009 - Publication
The present study introduces a novel low-dimensionality fingerprint encoding both ligand and target properties which is suitable to mine protein-ligand chemogenomic space. Whereas ligand …

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

Apr 16, 2008 - Publication
Structure-based virtual screening is a promising tool to identify putative targets for a specific ligand. Instead of docking multiple ligands into a single protein cavity, a single ligand…

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 …

Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel

Jun 6, 2011 - Publication
Computational chemogenomic (or proteochemometric) methods predict target–ligand interactions by training machine learning algorithms on known experimental data in order to distinguish a…

Identification of Nonpeptide Oxytocin Receptor Ligands by Receptor-Ligand Fingerprint Similarity Search

Jul 12, 2011 - Publication
Oxytocin (OT) is a peptide hormone secreted by the pituitary gland that binds to a specific G protein-coupled receptor (OTR) to mediate both peripheral and central actions.[1] It notably …