The following topics are suggested for the scientific program:
Data collections
Molecular similarity and diversity analysis
Molecular descriptors and molecular representations
Machine-learning methods in chemistry
Building and validating QSAR models
Virtual screening
In silico pharmacology
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
Organizers:
Alexandre VARNEK - University of Strasbourg (UdS), France
Didier ROGNAN - National Center for Scientific Research (CNRS), France
Confirmed speakers:
J. Bajorath (University of Bonn, Germany),
P. Bonnet (University of Orleans, France),
R. Lewis (Novartis, Basel, Switzerland) ,
M. Cecchini (University of Strasbourg, France),
A. Cherkasov (University of Vancouver, Canada),
K. Funatsu (Tokyo University, Japan),
R. Glen (University of Cambridge, UK),
T. Langer (University of Vienna, Austria),
K. Merz (Michigan State University, USA),
V. Poroikov (Institute of Biomedical Chemistry of Russian Academy of Medical Sciences, Russia),
M. Rarey (University of Hamburg, Germany),
G. Schneider (ETH, Zürich, Switzerland),
H. Senderovitz (Bar-Ilan University, Israel),
C. Sotriffer (University of Würzburg, Germany),
I. Tetko (Helmholtz Zentrum München, Germany),
A. Tropsha (University of North Carolina at Chapel Hill, USA),
J. Gasteiger (University of Erlangen, Germany)
Monday 27th June 2016 (University of Strasbourg): Crash course in Chemoinformatics (lectures and tutorials).
Informations about Strasbourg University
Location
Strasbourg Summer School - Strasbourg, France, 27 June - 1 July 2016
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).
Conference Location
The conference will be held in two locations :
The CDE (European College) : 46 boulevard de la Victoire 67000 STRASBOURG (Website)
The "Tour de Chimie" (Chemistry Tower - Faculty of Chemistry) : 1 rue blaise pascal 67000 STRASBOURG (Website)
These two buildings, both located in the Central Campus, are close to one another with an easy access :
CS3 2016 Location map
Location of the principal places of the CS3 2016 conference. The conference lectures are held in the CDE (2). Tutorials and events are accommodated into the Faculty of Chemistry (1). Both locations are near the tram station "Observatoire".
1 : Tour de Chimie (Chemistry Tower)
2 : CDE (European College)
How to get to the Central Campus - Esplanade?
From the airport
Take the shuttle train until the terminus Strasbourg Railway Station (see here)
Take the tram line C, direction "Neuhof Rodolphe Reuss" and get off at the stop "Observatoire".
From the train station
Take the tram line C, direction "Neuhof / Rodolphe Reuss" and get off at the stop "Observatoire".
From a bus or tram station
The Central Campus is situated near the tram station "Observatoire" on lines C and E.
Please check the map of the city network Here
By car
Coming from the North, on highway A4:
Follow the directions to "Kehl".
After the tunnel, stay on the left and follow the direction "Esplanade".
Turn left and cross the Pont du Danube.
Go straight on Rue d’Ankara and on Rue de Leicester.
Turn left to rue de Londres.
At traffic light, go straight across avenue du General de Gaulle and the tram rails.
Enter the Place d’Athènes, which is in front of the Campus Central.
Coming from the South, on highway A35:
Take the Exit "Place de l’Etoile-Neudorf", stay on the left lane.
Follow the direction to Kehl.
Continue as described above (directions for coming from the North on highway A4).
Note for the members of the FSCi (French Society of Chemoinformatics): the great assembly (AG) will take place the Wednesday 29/06/2016 between 5pm and 6pm, after the tutorials. It will be located in the amphitheater used for the school.
Social program
A short description of the social and cultural events during the school.
Social events
In the evening, all participants are invited to social events, in order to give more time for exchanges, discussions and friendship.
Welcome party on 27/06
Beer&Bretzel on 28/06
Beer&Knack on 29/06
Conference dinner on 30/06, at the Caveau Lorentz-Klipfel in Barr
Conference diner at Caveau Lorentz-Klipfel
Conference diner at Caveau Lorentz-Klipfel in a previous CS3.
Olga Klimchuk
Conference dinner
The conference dinner will be held in the Caveau Lorentz-Klipfet in Barr. The dishes will be accompanied by degustation of Alsatian wines.
Caveau Lorentz-Klipfel
Alsacian wine in the Caveau Lorentz-Klipfel
Olga Klimchuk
Cultural event
On 30/06, before the conference dinner, all participants are invited to a tour in the beautiful medieval castle of Haut-Koenigsbourg, in the countryside of Strasbourg.
Haut-Koenigsbourg castle
View from the sky of the Haut-Koenigsbourg castle (by Jean-Luc Stadler)
Jean-Luc Stadler
Sponsors of the event
Sponsors
5th Chemoinformatics Strasbourg Summer School - Strasbourg, France, 27 June - 1 July 2016
Logo CDE
Logo of the Collège Doctoral Européen
unistra
Logo FRC
Logo of the foundation of the International Center for Frontier Research in Chemistry
unistra
Logo IDEX
Logo du programme Investissements d’Avenir, IDEX
UdS
Logo MEDALIS
Logo of the Labex Medalis
unistra
logo Discngine
Logo of the discngine company
discngine
BioSolveIT
logo BioSolveIT
BioSolveIT
Logo of ChemAxon
Logo ChemAxon 2016
ChemAxon
Posters and abstracts 2016
Posters and abstracts
Strasbourg Summer School - Strasbourg, France, 27 June - 1 July 2016
Chemaxon’s InstantJChem: this is a friendly interface to manage a database on chemical topics. You shall obtain the software through the web page of the editor here. The software can be downloaded and installed for free, but with limited functionality yet sufficient for the present tutorial. Evaluation licenses can be requested for free to the editor, through the contacts web page. For more details refer to the download web page.
Weka 3.9.0: a complete open source solution for data mining. It can be downloaded at this page.
ExtCrossValidate: an application to split a dataset in SDF format into training and test sets according to various strategies. The software is provided into the USB key of the school. It can be downloaded here:
The tutorial requires the use of the KNIME software. It is provided on the USB keys of the school. It can be dowloaded on the download page of the software editor. The software can be downloaded and used for free.
The tutorial uses the PLANTS software for docking. But for reasons of time, all the outputs generated by the software on the test cases are provided. Therefore, it is not necessary to have access the PLANTS software to perform the tutorial.
The tutorial will focus on the analysis of the docking outputs generated by the PLANTS software using KNIME. All files are provided into zip archive.
