Workshop Chemoinformatics in Europe: Research and Teaching
Obernai, France, 29 May – 1 June 2006
Program
Poster list
S. Aci
The ACCAMBA Project: what is the proper way to describe molecules in order to explain and predict their bioactivity using machine learning methods?
J. Aires-de-Sousa
Genome-scale classification of metabolic reactions: a Chemoinformatics approach
D.Banfi
Resurrecting NMR spectra
D. Fourches
Successful “In Silico” Design of UO
2
2+ extractants using the ISIDA software suite
F. Hoonakker
Similarity search for chemical reactions
C. Hoppe
Chemoinformatics in the Hit Triage Process : Development of a Reporting System
P. Jauffret
Chimiothèque Nationale
P. Jauffret
INISOR : Integrated Information System on Organic Reactions
E. Kellenberger
Identification of CCR5 non-peptide agonists using structure-based virtual screening
P. Kolb
Automatic and Efficient Decomposition of 2D-structures of Small Molecules for Fragment-Based Higth-Throughput Docking
T. Nyronen
SOMA - Environment for Integrating Molecular Modeling Workflows on a Multiplatform Computing Grid
M. Lisurek
Application of a Maximum Common Substructure Concept to Library Design
A. Mauri
On the characterization of proteomic maps by a novel similarity/diversity measure
A. Monge
Screening Assistant: a Free Platform for Managing Huge Chemical Databases and Selecting
L. Morin-Allory
Optimization of a docking-scoring protocol
P. Muller
In silico-guided target identification for a new molecular scaffold
C. A. Nicolaou
Molecular Optimization Using Multi-Objective
Computational Methods: A Survey
J. Pansanel
The information system in a small biotech company: overview of the cheminformatics developments
at Aptanomics
P. Hliva
High-throughput, Grid Based Prediction of ADMETox Parameters Leveraging the Unused Computational Capacity of Enterprise IT Infrastructure
C. Schalon
Design and use of a non-redundant database of three-dimensionnal protein structures
J. Scheiber
Alignment-Free 4D-QSAR: Applying theXMAP Technique in Prospective Analyses
J-S. Surgand
A Tool for Aligning Cavities of Macromolecules
I. V. Tetko
Benchmarking of linear and non-linear approaches for QSPR studies of metal complexation with ionophores
I. V. Tetko
Virtual Computational Chemistry Laboratory
E. Willighagen
Supervised Self-Organising Maps
X. Yu
Toxicity Classification from NMR Metabonomic Data Using Artificial Neural Networks
