LABORATOIRE DE CHÉMOINFORMATIQUE

Workshops

infochimie — 2026-06-10T14:03:46Z

Pre-conference session : Workshops

Monday, June 22 from 14h00 to 16h00

Amphitheatre Guy Ourisson	An Introduction to SMARTS Patterns & Their Applications Christiane Ehrt & Hadi Vareno, Computational Molecular Design Group led by Prof. Matthias Rarey
Amphitheatre CDE	A wild ride into zillions and back: Generative on-the-fly! Marcus Gastreich, Biosolveit.de

Crash Course

infochimie — 2026-06-10T13:50:44Z

Crash Course in Chemoinformatics
Monday, 22th of June 2026
4th floor of the Faculty of Chemistry building (1 rue Blaise Pascal)
2nd floor of Studium of the Strasbourg University (2 rue Blaise Pascal)

9h00	Meet us in front of the Studium (Library) of the University of Strasbourg (you may recognize us by the Crash Course brochure we carry with us)
09h10-09h55	Dragos Horvath	In Silico Drug Design
09h55-10h40	Dragos Horvath	Docking – Myth and Reality
10h40-11h00	Coffee break
11h00-11h30	Alexey Orlov	Introduction to AI in Chemistry
11h30-12h30	Tutorial (Célien Jacquemard)	3D structure and affinity predictions with Boltz-2
12h30-14h00	Lunch (Restaurant “32” on campus)
14h00-15h00	Gilles Marcou	Introduction to data mining
15h00-16h00	Tutorial (Gilles Marcou)	From chemical structures to outlier analysis
16h00-16h15	Final Coffee break & Informal Discussions
16h15-16h45	Join Main Conference Registration Desk

Social events

infochimie — 2026-06-10T13:38:48Z

A short description of the social and cultural events during the school.

In the evening, all participants are invited to social events, in order to give more time for exchanges, discussions and friendship.

Welcome party on Monday, June 22
Beer & Bretzel on Tuesday, June 23
Wine & Cheese on Wednesday, June 24
Conference dinner on Thursday, June 25

Cultural program

On Thursday, June 25, before the conference dinner, all participants are invited to a guided tour of the European Parliament.

European Parliament
Photo by Lukas S on Unsplash

Please note that a valid passport is required to enter the European Parliament.
Access via Tram E "Robertsau L'Escale" from station "Observatoire" to station "Parlement Européen".

Posters

infochimie — 2026-06-02T08:37:30Z

ID	Speaker	Title
P1	Alessia Casale	A Novel Approach to Target a Previously Unexplored Pocket in PI3Kγ
P2	Abraham Brisset	QSAR Maestro: A Multi-Agentic System for Automated QSAR Modeling
P3	Almaz Guilmulin	Incorporating In-House Reaction Knowledge into Template-Based Retrosynthesis via Priority Rules
P4	Amaia Elizaran Mendarte	Similarity-driven framework for data-efficient polymer property prediction
P5	Angelos Kollias	WLOGPnp: adjusting the atomic contribution model for the computational prediction of logP of natural products
P6	Anushka Sen	The Challenge of Predicting pKa Values of Organic Compounds. Part I – Data Curation
P7	Aykhan Israfilli	Critical Assessment of the Docking Calibration Problem
P8	Christian Jelsch	van der Waals Energy Modeling: a Comparative Study of Empirical and Physical Approaches
P9	Côme Ghadi	Insights into DltB Inhibition Through Structure-Based Docking and Pharmacophore Screening
P10	Črtomir Podlipnik	OCART: Visual Chemoinformatics Workflows in Orange
P11	Dania Cruz-Zamudio	Prediction of drug-induced QT prolongation through integration of pharmacovigilance data, structural and physicochemical descriptors
P12	Daniel A. Acuña-Jiménez	PUMA v2: An Open-Access Platform for Molecular Diversity Analysis and Chemical Space Exploration
P13	Derin Ozer	Toward More Generalizable Reaction Prediction: From USPTO Bias to SMARTS-Based Reasoning
P14	Diana Lorena Prado Romero	Bioactivity prediction of coffee seed-derived natural products using a structure-based approach
P15	Elisabetta Grazia Tomarchio	Synergizing Pharmacophore Screening and Machine Learning: Identification of Novel Cathepsin L Inhibitors
P16	Nadine Benziada	How Soluble Are Metal Complexes?
P17	Erasmus	---
P18	Erasmus	---
P19	Erasmus	---
P20	Erasmus	---
P21	Erasmus	---
P22	Lukas M. Sigmund	BONAFIDE: a Python package for calculating features for atoms and bonds in molecules
P23	Erik Yeghyan	Mixture-QSPR for Sustainable Aviation Fuels: Predicting Non-Linear Effects in Oxidation Stability
P24	Fatih Yildirim	In Silico Exploration of Aminoglycosides as RNA-Targeting Therapeutics
P25	François Sindt	Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces
P26	Galymzhan Moldagulov	Hybrid Computational Strategy for Predicting Ligand-to-Metal Coordination Modes in Organometallic Structures
P27	Gomes Antoniel A. S.	Identification of Subtype-Selective Binding Sites in the Opioid Receptor Family
P28	Hadi Vareno	Deciphering structural artifacts: A machine learning framework to differentiate AlphaFold predictions from crystallographic PDB structures
P29	Halil Ibrahim Erdogan	genPI: Generative Polymer Informatics for Structured Polymer Discovery
P30	Henri Berntgen	Machine Learning for Predicting Microplastics Hazard
P31	Iryna B. Boiko	Predicting Reactivity and Reaction Yields in Parallel Synthesis: Meeting of Expectations and Reality
P32	Jakub Adamczyk	MolPILE - large-scale dataset for molecular representation learning
P33	Jessica Trenkwalder	Leveraging Heterogeneous Graph Neural Networks for Target Identification
P34	Kamran Heydarov	QSPR Models for Predicting Density and Refractive Index of Ionic Liquid Binary Mixtures
P35	Léa Dufay	POCK-DB 2026: a standardized protein–ligand binding pocket database integrating ligand-based and geometry-based definitions
P36	Léa Massias	Development of an in silico tool for the prediction of new small molecules targeting cytokines
P37	Leonard Bui	Design of Beta Sliding Clamp inhibitors using fragment-based method
P38	Louis Plyer	Generative Topographic Mapping for Interpretable and Scalable DNA-Encoded Library Comparison
P39	Maksim Vendin	MolSpace: Visualization and Analysis of De Novo Generation
P40	Mateusz Praski	Benchmarking Pretrained Molecular Embedding Models for Molecular Representation Learning
P41	Mariia Kyrpa	A Computational Framework for the Efficient Design of Organic Dyes with Targeted Optical Properties
P42	Miguel M. Leite	Solvation Free Energy Prediction Model Across Different Surfaces
P43	Misbah Iqbal	Beyond Periodic DFT: Machine Learning of NMR Chemical Shifts in Crystalline Amino Acids with Atomic Environment Descriptors
P44	Mohammad Walid Shahrour	Computer-aided drug design of novel Elastase B inhibitors
P45	Nadine Benziada	Multi-task QSPR Modelling of the Antioxidant Activity of Organic Compounds
P46	Orkhan Abdullayev	AZIMUTH: A Hierarchical GTM-Based Chemical-Space Atlas for Adaptive Zooming, Fast Similarity Search, and Library Comparison
P47	Paola Moyano-Gómez	Computational Design of Macrocycles to Modulate TNF-α
P48	Philippe Meyer	Vectorized Retrosynthesis for Multi-Step Planning in ECFP Space
P49	Phong Lam	MolSanitizer: A Python Pipeline for Preparing Large Databases of Small Molecules for Drug Discovery
P50	Guillaume Schmitz	---
P51	Souleymane Mahaman Laouali	A Foundation Model for Virtual Screening of Ultra-Large Chemical Space Based on 3D Pharmacophores
P52	Sunilkumar Ashok	NMR Prediction, Calculation and Molecular Interpretation Complexity
P53	Tryphose Mahoukiego Hounnou	Combating A. baumannii: CobB Modeling & Hit Discovery
P54	Uday Abu-Shehab	Detecting irregularities in scientific datasets with a domain-agnostic Bayesian framework of numerical distributions
P55	Valentin Guillaume	Easy-to-use, offline Molecular Dynamic preparation graphical interface with VTX_2026
P56	Vasilii Factovskiy	---
P57	Wiktor Nisterenko	Integrating LSER Descriptors and Machine Learning for IAM Chromatography

Organizers

infochimie — 2026-06-02T07:21:31Z

Dragos HORVATH (Chairman) - National Center for Scientific Research (CNRS), France
Alexandre VARNEK - University of Strasbourg, France
Gilles MARCOU - University of Strasbourg, France
Alexey ORLOV - University of Strasbourg, France
Olga KLIMCHUK - University of Strasbourg, France
Fanny BONACHERA - National Center for Scientific Research (CNRS), France

Program

infochimie — 2026-04-30T10:03:02Z

The program includes plenary lectures, poster session, oral presentations and hands-on tutorials. It covers the following topics:

Artificial Intelligence in chemistry
Big Data in chemistry
Chemical Reactions mining
New trends in QSAR modeling
Material Informatics
In silico pharmacology

Chemoinformatics Strasbourg Summer School (University of Strasbourg, 22 June - 26 June 2026)

All plenary lectures and tutorials will be held in the Faculty of Chemistry building - Amphitheatre Guy OURISSON (1 Rue Blaise Pascal, 67000 Strasbourg) unless specified otherwise. All coffee breaks, poster sessions and evening events will be held in the Gardens of the CDE - (46 Boulevard de la Victoire, 67000 Strasbourg).

Monday 22 June

14:00 - 16:40	Registration CDE (European Doctoral College) (46 Bd de la Victoire, 67000 Strasbourg)	In parallel : Workshops Amphitheatre CDE and Amphitheatre Guy Ourisson
16:45 - 17:00	Opening
17:00 - 18:00	Matthias RAREY University of Hamburg, Germany	New Algorithms for Chemical Space Search and Structure-Based Molecular Design
18:00 - 19:45	Welcome Party

Tuesday 23 June

Chairperson: Artem CHERKASOV

09:00-09:40	Gisbert SCHNEIDER ETH Zurich, Switzerland	De novo molecular design: From models to molecules
09:40-10:20	Andrea VOLKAMER University of Saarland, Germany	Data-Driven Exploration of Kinase Inhibitor Space: AI-Assisted, Structure-Based, and Fragment-Guided Discovery
10:20-10:40	coffee break

Chairperson: Alex TROPSHA

10:40-11:20	José L. MEDINA-FRANCO National Autonomous University of Mexico	Biologically Relevant Chemical Space: From Characterization to Predictive Modeling
11:20-12:00	Mikhail KABESHOV AstraZeneca, Gothenburg, Sweden	Using advanced chemoinformatics and AI tools for forward synthesis prediction and drug design
12:00-14:00	Lunch

Chairperson: Dmitriy VOLOCHNYUK

14:00-14:20	Arkadii LIN Insilico Medicine AI Limited, Abu Dhabi, UAE	From Exact Match Dogma to Chemical Plausibility: Rethinking Single-Step Retrosynthesis Benchmarks
14:20-14:40	Yuliana ZABOLOTNA Eli Lilly, Madrid, Spain	Synthons as common ground: unifying SAR decomposition and building block search for libraries design at Lilly
14:40-15:00	Timur MADZHIDOV Elsevier Chemistry, Oxford, United Kingdom	From Reactivity Charts to an Industrial-Grade Engine: A Decade-Long Journey to Reaction Condition Recommendation in Reaxys
15:00-17:00	Tutorial 1 – Gilles MARCOU / Alexey ORLOV University of Strasbourg, France	Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control
17:00-19:00	Poster session	Beer & Bretzel

Wednesday 24 June

Chairperson: Olexandr ISAYEV

09:00-09:40	Thierry LANGER University of Vienna, Austria	Pharmacophores in Deep Learning Paradigm: Methods and Applications for Advanced Bio-Active Compound Design
09:40-10:20	Alex TROPSHA University of North Carolina, USA	Rethinking traditional challenges of cheminformatics and QSAR modeling in the age of ultra-large chemical libraries
10:20-10:40	coffee break

Chairperson: Jose MEDINA-FRANCO

10:40-11:20	Hanoch SENDEROWITZ Bar Ilan University, Israel	X-informatics: A (very) personal view of interesting endpoints to model
11:20-12:00	Esther HEID Vienna University of Technology, Austria	Deep Learning of Reaction Properties: Role of Reaction Representation and Model Architecture
12:00-14:00	Lunch

Chairperson: Claire MINOLETTI

14:00-14:20	Tagir AKHMETSHIN University of Strasbourg, France	Bringing retrosynthesis in-house: customized, interpretable planning on your own chemistry with SynPlanner
14:20-14:40	Joao AIRES-DE-SOUSA NOVA School of Science and Technology, Caparica, Portugal	Chirality Encoding for Machine Learning: NLM Latent Space Arithmetic and Atom-Centered Triple Product Descriptors
14:40-15:00	Andrea MASTROPIETRO University of Bonn, Germany	Explainable Artificial Intelligence in the Life Sciences
15:00-17:00	Tutorial 2 – Esther KELLENBERGER / Celien JACQUEMARD University of Strasbourg, France	IChem: An Open-Source Toolkit for Comparing Ligand Binding Modes and Protein Cavities
17:00-19:00	Poster session	Wine & Cheese

Thursday 25 June

Chairperson: Hanoch SENDEROWICZ

09:00-09:40	Artem CHERKASOV University of British Columbia, Canada	Strategies and lessons from CACHE challenges (Critical Assessment of Computational Hit-finding Experiments)
09:40-10:20	Alexandre VARNEK ICReDD, Japan - University of Strasbourg, France	From Data to Discovery: Why AI Alone Is Not Enough?
10:20-10:40	coffee break

Chairperson: Matthieu MONTES

10:40-11:00	Daniel Rose/ Roxane Axel Jacob University of Vienna, Austria	NEAT: Neighborhood-Guided, Efficient, Autoregressive Set Transformer for 3D Molecular Generation
11:00-11:20	Serhiy RYABUKHIN Taras Shevchenko National University of Kyiv, Ukraine	Are the historically available experimental data valid for the AI prediction of the chemical reactivity?
11:20-11:40	Philippe GANTZER Hokkaido University, Sapporo, Japan	Multicomponent Reaction Optimization for Selectivity in Asymmetric Catalysis
11:40-12:00	Benoît CRETON IFP Energies nouvelles, Rueil-Malmaison, France	Combined machine learning techniques to predict the thermal conductivity of liquid mixtures
12:00-14:00	Lunch
15:00-19:00	Cultural Program
19:00	Conference Dinner

Friday 26 June

Chairperson: Thierry LANGER

09:00-09:40	Olexandr ISAYEV Carnegie Mellon University, USA	Artificial Intelligence (AI) Solutions for Computational Chemistry and Organic Chemistry Tasks
09:40-10:20	Dmitriy VOLOCHNYUK Enamine Ltd, Taras Shevchenko National University of Kyiv, Ukraine	Chemoinformatic tools for prioritization of the synthetic projects in CRO and chemical suppliers industry
10:20-10:40	coffee break

Chairperson: Gilles MARCOU

10:40-11:20	Claire MINOLETTI Sanofi, France	Design of an RNA-Targeting Collection: A Methodological Journey Through Chemical Space
11:20-12:00	Matthieu MONTES CQSB UMR7238 CNRS University of Sorbonne, France	VTX: From High Performance Molecular Visualization to Integrative Modeling of Massive Molecular Systems
12:00	Closure

Partners

infochimie — 2026-04-16T09:48:54Z

Location

infochimie — 2026-03-27T15:57:58Z

Strasbourg Summer School - Strasbourg, France, 24 – 28 June 2024

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 venue

The conference will be held at the European Doctoral College building in the central campus of the University of Strasbourg (46 Boulevard de la Victoire, 67000 Strasbourg).

Campus map

1 : European Doctoral College (46 Bd de la Victoire, 67000 Strasbourg)
2 : Chemistry Tower (1 Rue Blaise Pascal, 67008 Strasbourg)
3 : Restaurant "le 32" (Boulevard de la Victoire, Strasbourg)

How to get to the Conference Venue ?

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

You can buy tram tickets via the CTS application (Google Play, App Store), or at each tram station.

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).

Important information !

We would like to inform you that during the period from Monday, June 24th to Friday, August 23rd, 2024, inclusive, the tram company will be carrying out maintenance work on the tramway tracks. This will result in a complete interruption of service on the affected sections.

To ensure continuity of service, replacement buses will be put in place on the sections not served by the tramway during the same hours of operation.

Trams C and E are not running between Esplanade and Landsberg stations.

The northbound Tram C runs only between Gare Centrale and Esplanade.

The northbound Tram E runs only between Robertsau L'Escale and Esplanade.

The southbound Trams C and E are exceptionally running only between Campus d'Illkirch and Neuhof Rodolphe Reuss (with a route change at Landsberg).

Tram D is operating normally.

The map of the central campus is available here.

Photos by Jonathan Martz and Geneviève Engel.

Location

infochimie — 2026-03-27T15:56:21Z

Strasbourg Summer School - Strasbourg, France, June 22nd to June 26th 2026

Welcome to Strasbourg !

Conference venues

The registration for the conference will take place at the European Doctoral College building in the central campus of the University of Strasbourg (46 Boulevard de la Victoire, 67000 Strasbourg).

The conference will be held at the Amphitheatre Guy Ourisson inside the Faculty of Chemistry building in the central campus of the University of Strasbourg (1 rue Blaise Pascal, 67000 Strasbourg).

Campus map

1 : CDE (European Doctoral College) (46 Bd de la Victoire, 67000 Strasbourg)
2 : Faculty of Chemistry building - Amphitheatre Guy OURISSON (1 Rue Blaise Pascal, 67000 Strasbourg)
3 : Restaurant "le 32" (Boulevard de la Victoire, Strasbourg)
4 : Studium (2 Rue Blaise Pascal, 67000 Strasbourg)

Some participants will have their lunches at the Paul Appell restaurant. (23 Rue du Jura, 67000 Strasbourg)

How to get to the Conference Venue ?

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

You can buy tram tickets via the CTS application (Google Play, App Store), or at each tram station.

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.

Photos by Jonathan Martz and Geneviève Engel.

Registration form and contact

infochimie — 2025-10-03T09:36:45Z

Registration is closed.

You can ask your questions by mail using this email address : chemoinfo-school@unistra.fr

Abstract Submission

Abstracts should be submitted to the Organizers by e-mail before April 15th 2026.
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.

Download 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.

Conference fees

Early registration (before April 30th 2026)

Industrial	1000 €
Academics	700 €
Students	500 €
Accompanying person	300 €
Pre-conference session :	300€

After April 30th 2026

Industrial	1100 €
Academics	750 €
Students	550 €
Accompanying person	350 €
Pre-conference session :	350 €

The registration fees covers :

Conference sessions and materials,
Conference dinner on 25 June,
Welcome party on 22 June,
Coffee breaks,
Evening « Beer and Bretzel » parties on 23 and 24 June
Lunches on 23, 24 and 25 June
Cultural program on 25 June