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Research from 12th International Conference on Chemical Structures

Edited by Willem Jespers & Gerard van Westen

The 12th International Conference on Chemical Structures (ICCS 2022) took place on June 12-16, 2022. After a COVID-19 delay of one year, the 2022 event offered a strong scientific program covering all aspects of cheminformatics, molecular modeling and computer-aided drug design. For this international event, the organizers sought oral and poster presentations of novel research and emerging technologies for the plenary sessions on the topics Cheminformatics Approaches, Structure-Activity and Structure-Property Prediction, Structure-Based Approaches, Artificial Intelligence Approaches, Analysis of Large Chemical Data Sets, and Dealing with Biological Complexity.
At the conference, the CSA Trust Mike Lynch Award was awarded to laureate Dr. Greg Landrum in recognition of his work on the development of RDKit and his fostering of the community around it, a transformative software resource for cheminformatics and machine learning.
Authors of oral and poster abstracts that were accepted at the conference were invited to submit a paper to this special collection.


  1. With the ongoing rapid growth of publicly available ligand–protein bioactivity data, there is a trove of valuable data that can be used to train a plethora of machine-learning algorithms. However, not all data...

    Authors: O. J. M. Béquignon, B. J. Bongers, W. Jespers, A. P. IJzerman, B. van der Water and G. J. P. van Westen
    Citation: Journal of Cheminformatics 2023 15:3
    Content type: Research Published on:

  2. A plethora of AI-based techniques now exists to conduct de novo molecule generation that can devise molecules conditioned towards a particular endpoint in the context of drug design. One popular approach is us...

    Authors: Morgan Thomas, Noel M. O’Boyle, Andreas Bender and Chris de Graaf
    Citation: Journal of Cheminformatics 2022 14:68
    Content type: Research Published on:

  3. As efforts to computationally describe and simulate the biochemical world become more commonplace, computer programs that are capable of in silico chemistry play an increasingly important role in biochemical r...

    Authors: Barbara R. Terlouw, Sophie P. J. M. Vromans and Marnix H. Medema
    Citation: Journal of Cheminformatics 2022 14:34
    Content type: Software Published on: