Antoine, Floriane, and Afnan attend the 13th International Conference on Chemical Structures (ICCS)

As part of the 13th International Conference on Chemical Structures (ICCS), Tony (Antoine), Floriane, and Afnan presented their recent research at the intersection of cheminformatics, machine learning, and drug discovery. The conference brought together an international community of researchers focused on computational methods for chemical structure representation and analysis.

Tony gave a talk introducing DockM8 and the CADD Vault, highlighting their roles in structure-based drug design and in enabling reproducible and accessible computational workflows for computer-aided drug discovery.

Afnan presented her work on molecular transformers for molecular property prediction, spanning both a recent review paper (Journal of Chemical Information and Modeling) and a methodology-focused preprint (arXiv). Her talk discussed how transformer-based architectures can be adapted and evaluated for a wide range of molecular prediction tasks.

Floriane presented a poster on her work on morphological fingerprints derived from cell-painting data, exploring how phenotypic profiling can complement chemical representations. More details on this work can be found in her book chapter (Frontiers in Toxicology).

We especially enjoyed engaging with the ICCS community and exchanging ideas with researchers working across cheminformatics, machine learning, and data-driven drug discovery.