The 13th International Conference on Chemical Structures (ICCS) will be held from 1st – 5th of June 2025 at the beautiful Conference Center in Noordwijkerhout, The Netherlands.
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 ICCS is seeking presentations of novel research and emerging technologies for the following Plenary Sessions.
- Advanced Cheminformatics Techniques
- Molecular Similarity and Diversity Analysis
- Chemical Literature and Patent Mining
- Spectroscopy and Structure Elucidation
- (Automated) Reaction Handling and Optimization
Papers may be based on method and algorithm development as well as applications and case studies. Highest standards of scientific quality and validation of results will be required.
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
They also welcome contributions in other aspects of the computer handling of chemical structure information, such as:
o automatic structure elucidation
o combinatorial chemistry and diversity analysis,
o electronic publishing
o MM or QM/MM simulations
o modeling of ADME properties
o material sciences
o analysis and prediction of structures,
o grid and cloud computing in cheminformatics
From the submissions, the program committee and the scientific advisory board will select around 30 papers for the plenary sessions. All submissions that cannot be included in the plenary sessions will be automatically considered for the poster sessions.
Mike Lynch Award
The CSA Trust Mike Lynch Award is given on a triennial basis to recognize and encourage outstanding accomplishments in education, research and development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and properties. Traditionally the award is presented on the opening night of the ICCS. CSA Trust 2025 Mike Lynch Award – Call for Nominations. Deadline is 31 August 2024. | Previous Recipients
The ICCS 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 October 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
Social media
- X (Twitter): #ICCS2025
Chemical Structure Association Trust 