Institution: Université de Strasbourg

day02_snapshot_Alexandre_Varnek_01

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 …
dragos

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…
dragos

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…
dragos

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…
dragos

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…
polarize

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…
dragos

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…
dragoshorvath

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…
conformer

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…

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…

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…

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…

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 …
muller

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 …

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…

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 …