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Strasbourg Summer School - 2012

Chemoinformatics Strasbourg Summer School, Strasbourg 2012

Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

The Strasbourg Summer School on Chemoinformatics 2012 will take place in Strasbourg, on the Esplanade Campus.

The conferences will be held in two buildings :

  • The CDE (European College) : 46 boulevard de la Victoire
    67000 STRASBOURG
  • The "Tour de Chimie" (Chemistry Tower - Faculty of Chemistry) : 1 rue blaise pascal 67000 STRASBOURG

This manifestation is organised by:

  • the French Society on Chemoinformatics (SFCi, Société Français de Chemoinformatique)
  • the International Cheminformatics and QSAR Society

Local organizers

Abstract submissions should be send to chemoinfo-school@unistra.fr

How to Register


Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

You will find here all useful information to register for the 3rd Strasbourg Summer School on Chemoinformatics.

Conference Fee

Strasbourg Summer School - Strasbourg, France, 25-29 June 2012
  • Early registration (before April 15th 2012) :
Industrial 800 €
Academics 500 €
Students 300 €
Accompagnying person 150 €
  • After April 15th 2012 :
Industrial 850 €
Academics 550 €
Students 350 €
Accompagnying person 200 €
(Fee includes : lunches on June 26, 27, 28, coffee breaks, welcome party, conference dinner, cultural program.)

Abstracts Submission

Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

Abstracts should be submitted to the Organizers by e-mail before April 15th 2012.
The attachment should be in RTF or DOC format.

e-mail: chemoinfo-school@unistra.fr

The posters should be of the following format : A0, Portrait orientation.

The abstract should be prepared according to a set of rules:
You can download the following word document to use as your abstract template.

Here is an abstract example :

Communication Title (Arial, 14 pts, bold, centered)
FirstName LastName1, FirstNme LastNme1, FirstNme LastNme 2,… (Arial, 11 pts, centered)

1Laboratory1, University/Institute/Society…, Address, postal code, City, Country.
2Laboratory2, … (Arial, italics, 11 pts, aligned left)

Abstract Text : Arial, simple line spacing, 11 pts, justified

A black&white figure is authorized, referenced in the text as : (figure 1).
Figure legend in Arial, 8 pts, simple line spacing.

Bibliography :
[1] X.X; Y.Y. J. Catal. 163 (2006) 192-156. (Arial, 10 pts, aligned left)

Please note that the abstract must not go beyond an A4 page (21 x 29,7 cm).
Margins are fixed to 2cm.

Information about Strasbourg and the Esplanade Campus


Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

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 :

1 : Tour de Chimie (Chemistry Tower)
2 : CDE (European College)
3 : Restaurant Universitaire de l’Esplanade (Esplanade campus canteen)

How to get to the Central Campus - Esplanade?

From the airport

  • Take the shuttle until the terminus "Baggersee",
  • Take the tram line E, direction "Baggersee" 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).

The map of the central campus is available here.

The European College can be found on number 40, and the Chemistry Tower on number 39.

Cultural Program
The departure of the cultural program will be held at the "Palais Rohan" pier :

Agrandir le plan

The Restaurant "l’Ancienne douane" is located near the pier, at 6 rue de la Douane, 67000 Strasbourg.

Agrandir le plan

Photos by Jonathan Martz and Geneviève Engel.


Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

Monday 25 June

14:00-18:00 Registration - Doctoral College main hall
15:00-18:00 Pre-conference "software session"
18:00-18:10 Opening
18:10-19:10 Peter Willett (Sheffield) - Opening lecture Chemoinformatics: the first half-century pdf
19:15-21:00 Welcome Party

Tuesday 26 June - session 1

09:00-09:40 Jurgen Bajorath (Univ. Bonn, Germany) Chemoinformatics Meets Medicinal Chemistry: Designing and Navigating Activity Landscapes pdf
09:40-10:20 Sorel Muresan (Astra Zeneca, Sweden) Patent cheminformatics: Identification of key compounds in patents pdf
10:20-10:40 Coffee Break
10:40-11:20 Peter Ertl (Novartis, Basel, Switzerland) Navigation in Chemistry Space towards Biological Activity pdf
11:20-12:00 Val Gillet (Univ. Sheffield, UK) In-silico approaches to toxicity prediction pdf
12:00-14:00 Lunch
14:00-16:00 Tutorials
16:30-19:00 Poster session

Wednesday 27 June - session 2

09:00-09:40 David Ritchie (Univ. Nancy, France) Protein docking and virtual screening using polar Fourier correlations pdf
09:40-10:20 Christoph Sotriffer (Univ. Wuerzburg, Germany) Scoring functions for protein-ligand docking: new routes towards old goals pdf
10:20-10:40 Coffee Break
10:40-11:20 Hanoch Senderowitz (Bar-Ilan Univ., Israel) Focusing Conformational Ensembles on Bioactive-Like Conformers pdf
11:20-12:00 Gerhard Wolber (Free Univ. Berlin, Germany) Accuracy matters: A closer look at 3D pharmacophore perception and virtual screening
12:00-14:00 Lunch
14:00-16:00 Tutorials
16:00-16:30 Coffee Break
16:30-18:00 Tutorials

Thursday 28 June - session 3

09:00-09:40 Robert Glen (Univ. Cambridge, UK) Designing, synthesising and testing peptide probes of receptor function: Investigating the Apelin GPCR pptx
09:40-10:20 Thierry Langer (Prestwick Chemical, Strasbourg, France) Chemoinformatics-Supported Medicinal Chemistry: Expectations, Pitfalls, and Success Stories pdf
10:20-10:40 Coffee Break
10:40-11:20 Gisbert Schneider (ETH, Zurich, Switzerland) Designing molecules ’de novo’
11:20-12:00 Artem Cherkasov (Univ. British Columbia, Vancouver, Canada) Cheminformatics-driven identification of inhibitors for protein-protein interactions pdf
12:00-14:00 Lunch
14:00-16:00 Tutorials : Briefing in the conference hall
16:30-19:00 Cultural Program
19:00 Conference dinner at "Ancienne Douane"

Friday 29 June - session 4

09:00-09:40 Xavier Morelli (CNRS Marseille, France) An Example of Challenging Chemical Space: Protein-Protein Interfaces pdf
09:40-10:20 Alex Tropsha (Univ. North Carolina, Chapel-Hill, USA) Experiment-Assisted Computational Drug Discovery using Cheminformatics Approaches pdf
10:20-10:40 Coffee Break
10:40-11:20 Olivier Taboureau (Technical University of Denmark, Denmark) From Chemical to Systems Biology: How Chemoinformatics can contribute? pdf
11:20-12:00 Wendy Warr (Wendy Warr & Associates, UK ) Adapt and Survive: the Changing Face of R&D in the Pharmaceutical Industry and its Impact on Cheminformatics pdf

Poster Session

Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

Tuesday 26 June - Poster session *

P1 Elena Mokshina “Quasi-mixture”-based QSPR study of critical parameters of pure organic compounds
P3 Nicholas Firth Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules
P4 Charfedinne Ayed Exploring subtle molecular interactions involved between aroma compounds and food matrices/mediums using QSPR approach
P5 David Hoksza Molecular morphing – novel method for chemical space exploration
P6 Satoshi Niijima Dissecting kinase profiling data to predict activity and understand cross-reactivity of kinase inhibitors
P7 Eugene Muratov QSARome of GPCRome
P8 Daria Tsareva Applying Machine Learning to Classification of TRPV1 Antagonists
P9 Andreas Jurik Combining Ensemble Docking and Consensus Scoring to Elucidate the Binding Mode of Tiagabine Analogs in hGAT-1
P10 Florian Koelling X-PLORATION SPACE! plif driven parallel screening (PLIDripas) in progress …
P11 Amir Seddik Common Scaffold Clustering as a Versatile Tool for Prioritizing Docking Poses of Amphetamine Derivatives
P12 Claire Minoletti Chemoinformatics tools for CYP induction assessment
P13 Matteo Cassotti Comparison of variable selection methods
P14 Sylvain Lozano Prediction of the CYP3A4 inhibition potential of new chemicals: a ligand-based approach.
P15 Florent Chevillard Growing Specific Ligands for β2AR and HH1R from a Common Fragment-Sized Scaffold
P16 J.B. Brown Virtual screening via kernel methods incoporating charge, chirality, and rigidity
P17 Latifeh Navidpour Flavonoids as Human a-amylase inhibitors: QSAR analysis
P18 Azadeh Ebrahim-Habibi Non carbohydrate-based small molecule inhibitors of mammalian alpha-amylase: toward rational design of novel compounds
P19 Robert Körner In silico pKa prediction
P20 Véronique Lancelot Homology modeling of nicotinic acetylcholine receptors
P21 Leslie REGAD Characterization of inhibitor binding sites of different sub-families of Serine Proteases
P22 Sabrina Wollenhaupt Comparison of fingerprint- and MCS-based (INSARA) Structure-Activity-Relationship networks
P23 Yuye HE Development of Novel Methods for Evaluating Prediction Models
P24 Akira Shiraishi Chemical genomic analysis of cross-reactivity in endogenous GPCR-mediated pathways
P25 Salwa Soliman Ligand- and structure-based modeling of human Aryl Sulfotransferase 1A1 activity
P26 M. Stepniewski role of PEG in drug delivery STUDIED BY molecular dynamics simulation
P27 Yuezhou Zhang Structure-based screening and discovery of inhibitors of the human macrodomain protein 1
P28 Guillaume Poezevara Emerging Patterns as Structural Alerts for Computational Toxicology
P29 Ahmed Abdelaziz Using Toxcast™ HTS assays as a biologically derived descriptors in QSAR
P30 Jamil Al-Asri Pharmacophore creation for the discovery of new alpha-amylase inhibitors
P31 Fabienne Dulin New insights into the mode of action of AChE inhibitors pesticides in honeybees: molecular modeling studies
P32 Jade Fogha Analysis of MCL-1 and BH3-only proteins. A model for drugs discovery
P33 Alban Lepailleur Towards new ligands with pro-cognitive properties. Virtual screening and polypharmacology.
P34 Véronique Hamon Inhibition of Protein-Protein Interfaces: New tools to filter PPI chemical space through Support Vector Machine approaches
P35 David A. Demeter Improving the Impact of Compound Acquisition: Comparison of Biology-based Models with Physiochemical Rule-based Models for Hit Generation
P36 Jeremy DESAPHY Protein/ligand interactions : From a simple representation to 3D alignment using graph matching algorithm
P37 Jamel Meslamani Profiler: A hybrid pipeline for in-silico biological profiling of small molecules
P38 Jamel Meslamani Utility Assessment of Protein−Ligand-Based Pharmacophores in Computational Ligand Profiling
P39 Crina-Maria Ionescu Quantum Mechanical Evaluation of Charge Transfer inside Proteins
P40 Ondřej Skřehota QSPR Designer – Automate the QSAR modeling process and employ own descriptors
P41 Stanislav Geidl Predicting pKa values of substituted phenols by QSPR models which employ EEM atomic charges
P42 Ctibor Škuta Data mining of HTS data of steroid compounds and discovery of relations between their chemical structure and biological activity
P43 Natalia Kireeva Design of "Optimal" Descriptor Spaces for Data Visualization and Modeling
P44 Fiorella Ruggiu ISIDA Property-Labelled Fragment Descriptors
P45 Héléna A. Gaspar Generative Topographic Mapping: a universal tool for chemical space visualization, activity prediction and databases comparison
P46 Christophe Muller Prediction of oxidations sites for human CYP3A4 substrates using Condensed Graph of Reactions.
P47 Tetiana Khristova Computer-aided design of new inhibitors of platelets aggregation: RGD-peptidomimetics
P48 Laurent Hoffer Sampling, Docking & Fragment-based Drug Design
P49 Aurélie De Luca Predictive models for acido-basic properties of molecules and reactions using new reactivity descriptors
P50 Fanny Bonachera Using self-organizing maps to accelerate similarity search
P51 Ioana Oprisiu Modeling of non-additive mixtures properties using On-line CHEmical database and Modeling Environment (OCHEM)
P52 Véronique Lancelot Master « In silico Drug Design », Association and Website

* Only the name of the first author is mentioned in the list



Three tutorials will be organized for the participants of the Summer School: (i) QSAR, (ii) pharmacophore models and (iii) docking. They will take place in 3 computer classes at the 4th floor of the Faculty of Chemistry building (1, rue B. Pascal). Each class accommodates up to 25 people. So, all participants will be divided into 3 groups each following its schedule:

  • Group 1: QSAR, pharmacophore+docking 1 (with BiosolveIT and Inte:Ligand tools), pharmacophore+docking 2 (with Schrödinger tools)
  • Group 2: pharmacophore+docking 1 (with BiosolveIT and Inte:Ligand tools), QSAR, pharmacophore+docking 2 (with Schrödinger tools)
  • Group 3: pharmacophore+docking 2 (with Schrödinger tools), pharmacophore+docking 1 (with BiosolveIT and Inte:Ligand tools), QSAR.

Three parallel sessions are scheduled:

  • Session 1: Tuesday 26 June from 14:00 to 16:00;
  • Session 2: Wednesday 27 June from 14:00 to 16:00,
  • Session 3: Wednesday 27 June from 16:30 to 18:30,

Thus each participant is supposed to attend all three tutorials. A briefing resuming the tutorial sessions will be organized on Thursday 27 June in the conference hall in the CDE building.
The participants are encouraged to download the data and software tools for the tutorials and to work on the exercises before the school.


The tutorials focus on the type A2A of human adenosine receptor (A2AR). A2AR is a member of purinergic class of G-Protein Coupled Receptors. It is one of the main targets of caffeine, and also of some drugs used for coronary vasodilation (agonist compounds) or for the treatment of Parkinson’s disease (antogonist compounds). The three-dimensional structure of A2AR in complex with the antagonist ZM241385 was solved in 2008 (Science. 2008, 322: 1211–1217). Since then, ten other structures of the receptor were solved in different states of activation and in complex with different ligands.

The tutorials aim at predicting the binding of ligands to A2AR (whatever their function, agonist or antagonist) using three different approaches: QSAR, pharmacophore models and docking.


Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

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Strasbourg Summer School - Strasbourg, France, 25-29 June 2012

Accomodation - Nearby hotels

Hotel Esplanade Strasbourg ✯✯
1,boulevard Leblois

Tél. +33 3 88 61 38 95
Fax. +33 3 88 60 66 87

Room rates from 47 to 55 €
Breakfast : 8€

Website : http://www.hotel-esplanade.fr/
Email : info@hotel-esplanade.fr

Hôtel aux trois roses ✯✯
7, rue de Zurich

Tél. +33 3 88 36 56 95
Fax. +33 3 88 35 06 14

Room rates from 53 to 91€
Breakfast : 8,50€
Sauna (only for clients): 5 (one person) – 8 (two persons)

Website : http://www.hotel3roses-strasbourg.com/
Email : info@hotel3roses-strasbourg.com

Hôtel de L’Ill ✯✯
8 Rue Des Bateliers

Tél. +33 3 88 36 20 01
Fax. +33 3 88 35 30 03

Room rates from 65 to 102€
Breakfast : 7,50€

Website : http://www.hotel-ill.fr/
Email : info@hotel-ill.com

Hôtel Suisse ✯✯
2/4 rue de la Râpe

Tél. +33 3 88 35 22 11
Fax. +33 3 88 25 74 23

Room rates from 68 to 133€
Breakfast : 9,50€

Website : www.hotel-suisse.com
Email : info@hotel-suisse.com

Hôtel des Arts ✯✯
10, place du Marché aux cochons de Lait

Tél. +33 3 88 37 98 37
Fax. +33 3 88 37 98 97

Room rates from 68 to 80€
Breakfast : 6,50€

Website : www.hotel-arts.com
Email : info@hotel-arts.com

Hôtel Gutenberg ✯✯
31, rue des serruriers

Tél. +33 3 88 32 17 15
Fax. +33 3 88 75 76 67

Room rates from 85 to 165€
Breakfast : 10€

Website : http://www.hotel-gutenberg.com/
Email : info@hotel-gutenberg.com

Hôtel de la Cathédrale ✯✯✯
12,13 place de la cathédrale

Tél. +33 3 88 22 12 12
Fax. +33 3 88 37 98 97

Room rates from 90 to 200€
Breakfast : 6,50€

Website : www.hotel-cathedrale.fr
Email : booking@hotel-cathedrale.fr

Hôtel Diana Dauphine ✯✯✯
30 Rue de la 1ère Armée

Tél. +33 3 88 36 26 61
Fax. +33 3 88 35 50 07

Room rates from 69 to 195€
Breakfast : 11€

Website : www.hotel-diana-dauphine.com
Email : info@hotel-diana-dauphine.com

Hôtel Beaucour ✯✯✯
5, rue des Bouchers / 5, rue des Boeufs

Tél. +33 3 88 76 72 00
Fax. +33 3 88 76 72 60

Room rates from 78 to 205€
Breakfast : 13,50€

Website : http://www.hotel-beaucour.com/
Email : info@hotel-beaucour.com

Hôtel des Princes ✯✯✯
33, rue Geiler

Tél. +33 3 88 61 55 19
Fax. +33 3 88 41 10 92

Room rates from 110 to 135€
Breakfast : 13€
Bed and breakfast available for group of 20 people minimum : 45 to 75 € in double room.

Website : http://www.hotel-princes.com/
Email : princes@strasbourg.com

Hôtel Cardinal de Rohan ✯✯✯
17, rue du Maroquin

Tél. +33 3 88 32 85 11
Fax. +33 3 88 75 65 37

Room rates from 75 to 155€
Breakfast : 13€

Website : http://www.hotel-rohan.com/
Email : info@hotel-rohan.com

Hôtel Cour du Corbeau ✯✯✯✯
6-8 rue des Couples

Tél. +33 3 90 00 26 26
Fax. +33 3 90 00 26 36

Room rates starting from 135€
Breakfast : 13,50€

Website : http://www.cour-corbeau.com/
Email : H7575@accor.com

Please note that this is a non exhaustive list. You can find more hotels on fr.hotels.com or booking.com