On the ICCS

The 13th International Conference on Chemical Structures (ICCS) will take place in 2025. It will continue a well-established conference series that begun in 1973 as a workshop on Computer Representation and Manipulation of Chemical Information sponsored by the NATO Advanced Study Institute and thereafter was held under its new name every third year starting in 1987.

The 2025 conference will build on the experience of the past successful editions to offer a strong scientific program which covers all aspects of cheminformatics and molecular modeling, including for example structure-activity relationships, virtual screening, modeling metabolite networks, etc.

Participants discuss research as well as relevant technological and algorithm developments in handling and visualization of chemical structure data, workflows for complex cheminformatic analysis and machine learning. The conference fosters cooperation among organizations and researchers involved in the increasingly interwoven fields of cheminformatics and bioinformatics and combines in-depth technical presentations with ample opportunities for one-on-one discussions with the presenters.

The 13th edition will be held from 1st – 5th of June 2025 at the beautiful Conference Center in Noordwijkerhout, The Netherlands.

The conference is jointly supported by:

  • Division of Chemical Information of the American Chemical Society (ACS)
  • Chemical Structure Association Trust (CSA Trust)
  • Division of Chemical Information and Computer Science of the Chemical Society of Japan (CSJ)
  • Computers in Chemistry Division of the German Chemical Society (GDCh)
  • Royal Netherlands Chemical Society (KNCV)
  • Chemical Information and Computer Applications Group of the Royal Society of Chemistry (RSC)
  • Swiss Chemical Society (SCS)
Important Dates
  • 1 July 2024 – First call for papers
  • 1 Oktober 2024 – Second call for papers
  • 6 January 2025 – Final call for papers
  • 14 February 2025 – Abstract submission deadline
  • 27 April 2025 – end of early registration
  • 25 May 2025 – registration closes
  • 1-5 June 2025 – 13th ICCS
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Scientific Topics

 Advanced Cheminformatics Techniques
     o Molecular Similarity and Diversity Analysis
     o Chemical Literature and Patent Mining
     o Spectroscopy and Structure Elucidation
     o (Automated) Reaction Handling and Optimization

 Artificial Intelligence, Machine Learning, and QSAR
     o Consensus, Federated Learning, and Uncertainty Quantification
     o Advances in Large Language Models for Chemistry
     o Synthetic Accessibility and Retrosynthesis Planning
     o Multi-objective and Many-objective Optimization in Drug Design

 Integrative Structure-Based Drug Design
     o Molecular Dynamics and Free Energy Calculations
     o Structure-based and Rational Drug Design Innovations
     o Modeling Complex Protein Interactions
     o Computer-Assisted Protein Design and Engineering

 New Modalities and Large Chemical Data Sets
     o Design, Profiling, and Comparison of Compound Collections
     o Advances in DNA Encoded Libraries
     o Covalent inhibitors and PROTACS
     o Biologics and oligonucleotides

 Open Science, Omics, and Natural Products
     o Open Access Publishing and Collaborative Platforms
     o Findable, Accessible, Interoperable, and Reusable (FAIR)
     o Advances in X-omics
     o Natural Product Drug Discovery

Contact information

Feel free to contact us with any of the below media:

Prof. GJP van Westen

Room EM4.22

Einsteinweg 55



The Netherlands