On the ICCS

The 12th International Conference on Chemical Structures (ICCS) will take place in 2022. 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 2022 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 12th edition will be held, one year out of phase with the intended triennial frequency, from 12-16 June 2022 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
  • 19 April 2022 – end of early registration
  • 25 May 2022 – registration closes
  • 12-16 June 2022 – 12th ICCS
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Scientific Topics

 Cheminformatics Approaches
     o Molecular similarity and diversity
     o Mining of chemical literature and patents
     o Spectroscopy and structure elucidation
     o Reaction handling

 Structure-Activity and Structure-Property Prediction
     o Consensus and federated methods
     o Assessment of uncertainties in predictive modeling
     o Graphical methods for SAR analysis
     o Multi- and Many-objective optimization

 Structure-Based Approaches
     o Advances in molecular dynamics and free energy calculation
     o Structure-based and rational drug design
     o Modeling of protein-ligand and protein-protein recognition
     o Computer-assisted protein design/engineering

 Artificial Intelligence Approaches
     o Deep learning and sparse-data modelling
     o de novo generation
     o Representation learning
     o Synthetic accessibility and retrosynthesis approaches

 Analysis of Large Chemical Data Sets
     o Design, profiling, and comparison of compound collections
     o DNA Encoded Libraries (DEL)
     o Advances in (low-, mid- and high-level) data fusion techniques
     o Findable, Accessible, Interoperable, and Reusable (FAIR) data

 Dealing with Biological Complexity
     o Analysis and prediction of poly-pharmacology and selectivity
     o Advances in metabolomics
     o Nanoinformatics modelling
     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