The following topics are suggested for the scientific program:
Big Data in Chemistry
In silico pharmacology
Material Informatics
Text mining in chemistry
Virtual screening techniques
Deep learning
Data analysis and visualization
This event is organised with the support of:
the French Society on Chemoinformatics (SFCi, Société Française de Chemoinformatique)
the GDR Chémoinformatique (CNRS)
the University of Strasbourg
MSC ITN BIGCHEM
the Franco-German University
The opening lecture will be given by Prof. Jean-Pierre Sauvage, Nobel Prize laureate (University of Strasbourg).
Confirmed lecturers:
J.-P. Sauvage (University of Strasbourg, France)
J. Bajorath (University of Bonn, Germany),
K. Funatsu (Tokyo University, Japan),
T. Langer (University of Vienna, Austria),
M. Rarey (University of Hamburg, Germany),
G. Schneider (ETH, Zürich, Switzerland),
C. Sotriffer (University of Würzburg, Germany),
I. Tetko (Helmholtz Zentrum München, Germany),
A. Tropsha (University of North Carolina at Chapel Hill, USA)
X. Morelli (Université Aix-Marseille, France)
C. Hongming (AstraZeneca Gothenburg, Sweden)
I. Baskin (Lomonosov University of Moscow, Russia)
H. Senderowitz (Univ. Bar Ilan, Israel)
A. Cherkasov (University of British Columbia, Vancouver, Canada)
P. Ertl (Novartis, Basel, Switzerland)
Dedicated to the memory of Professor Toshio Fujita
Organizers : A. Varnek, D. Rognan (France) and K. Funatsu (Japan)
Organizers
Organizers:
Alexandre VARNEK (Chairman) - University of Strasbourg, France
Didier ROGNAN - National Center for Scientific Research (CNRS), France
Esther Kellenberger - University of Strasbourg, France
Gilles Marcou - University of Strasbourg, France
Dragos Horvath - National Center for Scientific Research (CNRS), France
Olga Klimchuk - University of Strasbourg, France
Fanny Bonachera - National Center for Scientific Research (CNRS), France
Informations about Strasbourg University
Location
Strasbourg Summer School - Strasbourg, France, 25 June - 29 June 2018
Welcome to Strasbourg !
Its magnificent Cathedral, its fine food, "La Petite France" the typical quarter beloved of the tourists, not to mention the Grande-Ile, a UNESCO World Heritage site, have given it its reputation as a city anchored in History and Tradition.
Located in the "Esplanade" district, the Central Campus is near Strasbourg historical center. Also called "Esplanade Campus", it is the main University of Strasbourg Campus, regrouping University headquarters and many University of Strasbourg elements (including the "Tour de Chimie"), as well as the main part of the research units. Several independant high schools are present as well (Ecole Supérieure des Arts Décoratifs de Strasbourg and INSA).
How to register
no publication
Abstract submission
Strasbourg Summer School - Strasbourg, France, 25 June - 29 June 2018
Abstracts should be submitted to the Organizers by e-mail before April 15th 2018. The attachment should be in RTF or DOC format.
The GTM is an unsupervised method to map high dimensional data to a two-dimensional representation. In the process, the GTM builds a probabilistic model of the data that can be exploited for data characterization, comparison or classification and regression model building. The GTM approach will be used to analyze a dataset of flavors and to explore structure-flavor relationships. It will be the occasion to get some deeper insight into the method with a particular focus on the effects of the GTM parameterization on the obtained map.
Software
The tutorial is based on three pieces of software:
xGTMapTool: a graphical user interface frontend for the preparation of a GTM.
xGTMview: an application to link the GTM trained on chemical data and the chemical structures.
xGTMmanifold: an application illustrating the concept of GTM manifold and data space.
The software are supplied on the USB key and can be downloaded for the OS of your choice:
Windows
Mac
Linux
Updated versions can be requested by contacting F. Bonachera
The licence of the software is distributed freely and a licence file, called «licence.dat» is distributed with the software for the OS of your choice (Windows, Mac or Linux).
The licence file must be installed in a proper location to be found.
On Windows: create the directory AppData\local\ISIDAGTM2018 directory at the root of your home directory and copy the file license.dat in it. The absolute path of the file should be similar to this one:
The file and the directory should have read and write permissions.
On Mac: create the directory .config/ISIDAGTM2018 directory at the root of your home directory and copy the file license.dat in it. The absolute path of the file should be similar to this one:
/Users/username/.config/ISIDAGTM2018/licence.dat
On Linux: create the directory .config/ISIDAGTM2018 directory at the root of your home directory and copy the file license.dat in it. The absolute path of the file should be similar to this one:
In this tutorial, we will use a novel knowledge-based method which is applicable to scoring of fragment docking poses.
The method, named LID for Local Interaction Density, builds a consensus interaction map from all experimental observations. All reference complexes are 3D-aligned in a common frame, then the density of interactions is encoded into a grid. Docking pose are scored from the matching of fragment atoms to the grid.
Here we asked whether information on binding mode can help selecting the correct pose of fragments docked into human carbonic anhydrase II (HCA II).
The archive uncompresses itself into a directory named lid_tutorial. The architecture of directories and files in this directory is important for the tutorial to work well.
Step-by-step instructions
The protocol of the tutorial session is available in the following document :
