The ICCS will take place June 1st to June 5th. There will be an award lecture (Mike Lynch Award) on Sunday. Followed by 10 scientific sessions (~30 talks selected) in the following days. The preliminary schedule is below and a slection will be made out of the abstracts that are sent in the following areas:
- Advanced Cheminformatics Techniques
- Artificial Intelligence, Machine Learning, and QSAR
- Integrative Structure-Based Drug Design
- New Modalities and Large Chemical Data Sets
- Open Science, Omics, and Natural Products
Posters
There will be 2 poster sessions divided in a RED and BLUE poster session. These are scheduled below in Monday and Tuesday end of the day. Poster title and presenters can be found during and after the conference on this page, and abstracts of workshops can be found on this page.
Sunday, June 1, 2025
| 12:00 – 18:00 | REGISTRATION | Atrium Lounge |
| 15:00 – 17:00 | PRE-CONFERENCE WORKSHOPS | |
| 15:00 – 17:00 | Generative design of novel active molecules based on multiple objective criteria Sarah Witzke and Guido Kirsten, Chemical Computing Group | |
| 15:00 – 17:00 | Machine Learning Assisted Molecular Design with Chemaxon’s Python Toolkit and Design Hub Mark Zabo, Chemaxon | |
| 17:00 – 18:00 | FREE TIME | |
| 18:00 – 18:15 | WELCOME Gerard van Westen    | Rotonde |
| 18:15 – 19:00 | KEYNOTE ADDRESS – CSA Trust Mike Lynch Award | Rotonde |
| 19:00 – 22:00 | RECEPTION DINNER | Atrium |
Monday, June 2, 2025
| 8:30 – 10:00 | Artificial Intelligence, Machine Learning, and QSAR 1 Chair: | Rotonde |
| 8:30 – 9:00 | GENEOnet: Revolutionizing Drug Discovery with the Most Accurate Protein Binding Pocket Detection Using GENEOs Carmen Gratteri , Dompé Farmaceutici S.p.A. | |
| 9:00 – 9:30 | The future of computational chemistry: AI Target-Ligand Co-Folding? Christian Tyrchan , AstraZeneca | |
| 9:30 – 10:00 | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets David LeBard , OpenEye, Cadence Molecular Sciences | |
| 10:00 – 10:30 | BREAK | Atrium |
| 10:30 – 12:00 | Artificial Intelligence, Machine Learning, and QSAR 2 Chair: | Rotonde |
| 10:30 – 11:00 | Improving Target-Adverse Event Association Prediction by Mitigating Topological Imbalance in Knowledge Graphs Terence Egbelo, University of Sheffield | |
| 11:00 – 11:30 | Refined ADME Profiles for ATC Drug Classes Raquel Parrondo-Pizarro , Chemotargets, S.L. | |
| 11:30 – 12:00 | ADMET modelling with a quantum chemically pretrained Graphormer. Beyond benchmarking results Kostiantyn Chernichenko , J&J Innovative Medicine | |
| 12:00 – 13:00 | LUNCH | Atrium |
| 13:00 – 15:00 | Artificial Intelligence, Machine Learning, and QSAR 3 Chair: | Rotonde |
| 13:00 – 13:30 | Towards experiment-aware bioactivity model(er)s Linde Schoenmaker , Leiden University | |
| 13:30 – 14:00 | OpenMMDL – Simplifying the Complex: Building, Simulating, and Analyzing Protein–Ligand Systems in OpenMM Valerij Talagayev, Freie Universitaet Berlin | |
| 14:00 – 14:30 | High-accuracy QM in life sciences: From drug properties to binding modes Christoph Riplinger , FACCTs GmbH | |
| 14:30 – 15:00 | Quantifying the Unknown: A Comparative Study of Deep Learning-Based Uncertainty Quantification Methods for Bioactivity Assessment Bola Khalil , Leiden University and Johnson&Johnson |
Exhibitions and Posters
| 15:30 – 17:30 | POSTER PRESENTATIONS RED Chair: | Atrium |
| 15:00 – 19:30 | EXHIBITION | Atrium |
| 18:30 – 19:30 | RECEPTION | Atrium |
| 19:30 – 21:30 | DINNER | Atrium |
Tuesday, June 3, 2025
| 8:30 – 10:00 | Artificial Intelligence, Machine Learning, and QSAR 4 Chair: | Rotonde |
| 8:30 – 9:00 | Exploration of Synthesis Space by Application of Evolutionary Strategies Emma Sarah Armstrong, University of Sheffield | |
| 9:00 – 9:30 | Visualization and Clustering of Ultra-Large Chemical Space Johannes Kaminski, University of Münster | |
| 9:30 – 10:00 | CACHE Challenge #1: Searching for Hit Molecules in Ultra-Large Chemical Libraries Guided By De Novo Design Pavel Polishchuk , Palacky University | |
| 10:00 – 10:30 | BREAK | Atrium |
| 10:30 – 12.00 | Artificial Intelligence, Machine Learning, and QSAR 5 Chair: | Rotonde |
| 10:30 – 11:00 | Discovery of Novel CYP19A1 Inhibitors Using Machine Learning-Driven Virtual Screening and Structure-Based Approaches Sijie Liu , Freie Universität Berlin | |
| 11:00 – 11:30 | SpectruMS: A Multi-modal Foundation Model for Better Generalizability on Tandem MS2 Data Aya Abdelbaky, Pangea Bio | |
| 11:30 – 12:00 | Leveraging institutional data to improve LLM performance Valery Tkachenko , Science Data Experts | |
| 12:00 | GROUP PHOTO | |
| 12:00 – 13:00 | LUNCH | Atrium |
| 13:00 – 15:00 | New Modalities and Large Chemical Data Sets Chair: | Rotonde |
| 13:00 – 13:30 | A Workflow Pairing Rational and Computational PROTACs Design Yields a Novel BRD4 Degrader Olga Tarkhanova , Chemspace LLC | |
| 13:30 – 14:00 | Benchmarking Searching in Combinatorial Spaces with the Approved Drug Space Modest von Korff , Alipheron AG | |
| 14:00 – 14:30 | COCONUT 2.0: A Comprehensive Improved Open Database for Natural Products Research Christoph Steinbeck , Friedrich-Schiller-University Jena | |
| 14:30 – 15:00 | StrAcTable – Combining Structural and Bioactivity Data with Atomic Precision for Protein-Ligand Complex Datasets Torben Gutermuth , University of Hamburg |
Exhibitions and Posters
| 15:00 – 19:30 | EXHIBITION | Atrium |
| 15:30 – 17:30 | POSTER PRESENTATIONS BLUE | Atrium |
| 18:30 – 19:30 | RECEPTION | Atrium |
| 19:30 – 21:30 | DINNER | Atrium |
Wednesday, June 4, 2025
| 8:30 – 10:00 | Advanced Cheminformatics Techniques 1 Chair: Egon Willighagen  , Maastricht University | Rotonde |
| 8:30 – 9:00 | Transformers for molecular property prediction: Domain adaptation efficiently improves performance Afnan Sultan , Saarland University | |
| 9:00 – 9:30 | Navigating Synthon Space: Property-Driven Molecular Optimization for Pharmacokinetics Rafał Adam Bachorz, Simulations Plus | |
| 9:30 – 10:00 | Scaffold Hopping with Generative Reinforcement Learning Luke Rossen , Eindhoven University of Technology | |
| 10:00 – 10:30 | BREAK | Atrium |
| 10:30 – 12:30 | Advanced Cheminformatics Techniques 2 Chair: | Rotonde |
| 10:30 – 11:00 | Honey, I shrunk the database: Making multi-billion compound libraries as small as possible John Wilkinson Mayfield , NextMove Software | |
| 11:00 – 11:30 | Docking-based geometric graph models for kinase-ligand affinity prediction Andrius Bernatavicius, Leiden University | |
| 11:30 – 12:00 | Validating the prediction of lowest-energy tautomers and conformers against experimental techniques Bernardo de Souza, FACCTs GmbH | |
| 12:00 – 12:30 | Modernising the Reaction Vector Framework: From Legacy Code to Validated Synthesis James Webster , University of Dundee |
Excursion
| 13:00 | LUNCH BOXES | |
| 13:00 – 23:00 | EXCURSION |
Thursday, June 5, 2025
| 7:30 – 8:30 | HOTEL CHECK-OUT | |
| 8:30 -10:30 | Integrative Structure-Based Drug Design 1 Chair: | Rotonde |
| 8:30 – 9:00 | DockM8: All-in-One Open-Source Platform for Consensus Virtual Drug Screening Antoine Michel Lauder Lacour , Saarland University | |
| 9:00 – 9:30 | Computational Challenges in Modeling Metal-Binding Sites in Proteins: A Multiscale Approach to Copper-Ligand Interactions in the Plant Receptor ETR1 Lisa Sophie Kersten, Heinrich Heine University | |
| 9:30 – 10:00 | AI and MD-aided computational docking pipeline to elucidate TGF-beta type l receptor & signaling mediator interaction Leon Moritz Obendorf , Freie Universität Berlin | |
| 10:00 – 10:30 | Advancing free-energy calculations by combining multiscale modeling and multistate enhanced sampling Domen Pregeljc , ETH Zurich | |
| 10:30 – 11:00 | BREAK (AND HOTEL CHECK-OUT) | Atrium |
| 11:00 – 13:00 | Integrative Structure-Based Drug Design 2 + Other Chair: | Rotonde |
| 11:00 – 11:30 | How useful are protein folding tools for drug design? Henriette Willems , University of Cambridge | |
| 11:30 – 12:00 | Quantum Mechanics for Ligand Design, Binding Affinities, Toxicity Risk and Process Chemistry: Successes and Obstacles Andreas Göller, Bayer AG | |
| 12:00 – 12:30 | MDPath: Unraveling Allosteric Communication Pathways through Molecular Dynamics Simulations Niklas Piet Doering , Freie Universität Berlin | |
| 12:30 – 13:00 | How unsociable is the fragment space, and can we do better? Philipp Janssen , Saarland University | |
| 13:00 – 13:15 | CLOSING REMARKS | |
| 13:15 – 14:00 | LUNCH OR LUNCH BOX |
Shuttle buses to Schiphol Airport
| 13:30 – 14:00 | 13:30 SHUTTLE BUSES TO SCHIPHOL AIRPORT (be at bus 13:25) | |
| 14:30 – 15:00 | 14:30 SHUTTLE BUSES TO SCHIPHOL AIRPORT | |
| 16:15 – 16:45 | 16:15 SHUTTLE BUSES TO SCHIPHOL AIRPORT |