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Information about Strasbourg and the Esplanade Campus
Location
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).
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
P2
Kamel Mansouri
QSAR STUDY ON READY BIODEGRADABILITY OF CHEMICALS
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
Tutorials
Organization
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.
Data
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.
Sponsors
Strasbourg Summer School - Strasbourg, France, 25-29 June 2012
BioSolveIT
logo BioSolveIT
BioSolveIT
OpenEye
Logo of the OpenEye company
OpenEye
Accomodation
Strasbourg Summer School - Strasbourg, France, 25-29 June 2012
Accomodation - Nearby hotels
Hotel Esplanade Strasbourg ✯✯
1,boulevard Leblois
67000 STRASBOURG
