Monday, 30 June
Hackathon (Participants of Hackathon only)
Hackathlon moderators: Črtomir Podlipnik (University of Ljubljana); Gilles Marcou and Dragosh Horvath (University of Strasbourg); Marko Jukič (University of Maribor); Viet-Khoa Tran-Nguyen (University - Paris Cite)
Tuesday, 1 July
09:00 – 12:00
Mini Workshop – Didactics for Chemoinformatics
- How to create microMOOCs? (assist. prof. Črtomir Podlipnik – Hands-on Session)
- Task-Based and Project-Based Learning (prof. João Montargil Aires de Sousa)
- Problem Solving .OR. How not to sit on your brain? (prof. Dragosh Horvath)
9:00 – 14:00
Excursion of EMJM Chemoinformatics+ students to Novartis, Menges (EMJM Students only)
🔒 By invitation only – EMJM Chemoinformatics+ members and guests.
13:00 – 17:00
Chemoinformatics+ Boards (EMJM Chemoinformatics+ members only)
The following sessions are open to all registered participants of EMJM CSS 2025.
15:30 – 17:00 Registration
16:30 – 17:00 Opening Ceremony
17:00 – 18:00 Lecture 1: Prof. Alexandre Varnek (Strasbourg University) – Artificial Intelligence: the Future for Synthetic Chemistry?
18:00 – 20:00 Welcome Party
Wednesday, 2 July
9:00 – 12:00 EMJM CSS2025 - Wednesday's morning session - 4 plenary lectures
09:00 – 09:40 Lecture 2: Prof. Matija Strlič (University of Ljubljana) - Heritage is Multivariate
09:40 – 10:20 Lecture 3: Prof. Pavel Polishchuk (Palacky University Olomouc) – Multi-instance learning as a response to the complexity of molecular entities
10:20 – 10:40 Coffee Break
10:40 – 11:20 Lecture 4: Prof. Hanoch Senderowitz (Bar Ilan University) – Forensic Informatics: Using ML in Crime Scene Analysis
11:20 – 12:00 Lecture 5: Prof. Marc Baaden (Laboratoire de Biochimie Theorique, CNRS - UPR9080) - Bringing Interactive Simulations and Analyses to Molecular Modeling and Drug Design
12:00 – 13:30 Lunch
9:00 – 12:00 EMJM CSS2025 - Wednesday's afternoon session - 1 keynote + 2 plenary lectures + Tutorial + Posters
13:30 – 14:10 Lecture 6: Dr. Martin Šicho (University of Chemistry and Technology Prague) – De Novo Drug Design
14:10 – 14:30 Keynote 1: Dr. Filip Cernatič (Chemical Institute - Ljublljana) - Multi-elemental signal detection limits in laser ablation imaging techniques
14:30 – 15:10 Lecture 7: Prof. Dmytro M. Volochnyuk (Enamine Ltd, Kyiv, Ukraine) Chemoinformatic tools as an integrated part for creating new products and compound catalogs by CRO and chemical suppliers.
15:10 – 15:30 Break
15:30 – 17:00 Tutorial: Prof. Gilles Marcou – Compound Profiling using QSAR
17:00 – 19:00 Poster Session
3–4 July 2025:
COST21111 Workshop: Integrating Chemoinformatics and Ecotoxicology for Sustainable Drug Discovery
Organised in collaboration with the Erasmus Mundus Chemoinformatics+ (EMJM) project, this hybrid event features leading experts in cheminformatics, toxicology, and sustainable drug discovery.
Online participation requires a two-step registration:
1. Create an account on the e-COST platform:
www.cost.eu
2. Register for the workshop:
Workshop Registration Form
Thursday, 3 July
9:00 – 12:30 EMJM CSS2025 - 4 plenary lectures, 1 keynote
09:00 – 09:40 Lecture 8: Prof. Igor Tetko (Helmholtz Munich) - How to win challenges? Best practices for model development.
09:40 – 10:20 Lecture 9: Prof. Thierry Langer (University of Vienna) - Pharmacophore Methods for Rational Compound Design and Toxicity De-Risking.
10:20 – 10:40 Coffee Break
Hybrid Session: One Health Drugs - COST21111
10:40 – 11:20 Lecture 10: Prof. Sheraz Gul (Fraunhofer-ITMP) - In vitro and in silico methods to annotate compounds in the drug discovery value chain
11:20 – 11:40 Keynote 2: Daniele Aiello (Modena University) - A One Health-Driven Pipeline for the Discovery of Selective Calpain Inhibitors in Leishmania infantum
11:40 – 12:20 Lecture 11: Prof. Maria-Paola Costi (University of Modena and Reggia Emilia) - AI and the Magic Bullet: Selecting the Right Chemistry in Early Drug Discovery for Safer and Eco-Friendly Medicines
12:20 – 13:30 Lunch
13:30 – 15:30 Activity for students
13:30 – 15:30 Restitution of Hackathon (EMJM Chemoinformatics+ students)
16:00 – 23:00 EMJM CSS2025 - Social Activities
Friday, 4 July
9:00 – 12:30 EMJM CSS2025 - 4 keynotes and 1 plenary speach
9:00 – 9:10 Keynote 3: Tieu Long Phan (Universität Leipzig) - SynKit: A Comprehensive Cheminformatics Tool for Streamlined Manipulation and Analysis of Chemical Reaction Data
09:20 – 9:40 Keynote 4: Dr. Said Byadi (Hokkaido University) - DOPtools: a Python platform for descriptor calculation and model optimization
09:40 – 10:00 Keynote 5: Assist. Prof. Viet-Khoa Tran-Nguyen (University Paris Cite) - HERGAI strikes a ClassyPose? Mission: Possible! Two machine learning models for structure-based drug design — in style
10:00 – 10:20 Keynote 6: Assoc. Prof. Marko Jukić (University of Maribor) - Turning Molecular Docking Around: Inverse Docking Fingerprints
10:20 – 10:50 Coffee Break
10:50 – 11:30 Lecture 12: Prof. Dragosh Horvath (University of Strasbourg) - Docking – Between Myth and Reality: Lessons from Practice and Benchmarking
11:30 – 12:15 Round Table – CHEMOINFORMATICS: QUO VADIS?
12:15 – 14:00 Lunch
14:00 – 16:15 Afternoon session
14:00 – 15:00 Report from the Hackathon about work on Antiparasitic targets + discussion "What to do next?"
15:00 – 16:00 Podlipnik/Jukić Demonstration of using OCART (Orange tools for Chemoinformatics) for generation predictive toxicologic models.
16:00 – 16:15 Closing Ceremony
