Workshop: Simulations to Solutions: AI and FAIR Data for Drug Design (S2S-AI-FAIR)

This workshop explores how generative AI, large language models, and molecular simulations can be combined to accelerate biomolecular research with direct impact on develoing a new mode of actions for drug discovery and global health problems. Advances in AI now enable modeling of proteins across sequence–structure–function scales, capturing not only folds but also conformational dynamics, resistance mutations, and drug-binding pathways. In parallel, the molecular dynamics community has generated extensive data, however, much of this knowledge remains underused due to the lack of FAIR infrastructures.

By bringing these two worlds together—AI-driven modeling and FAIR MD databases—the workshop will ut the topic to be discussed from the comunitty and highlight concrete applications:

1. Antimicrobials: AI-guided identification of resistance strategies for new antibiotics, particularly with novel modes of action, and membrane-targeting mechanisms to combat antimicrobial resistance.
2. Metabolomics: Systems-level integration of protein dynamics and metabolic pathways to identify pathway vulnerabilities, biomarkers, and optimized therapeutic interventions.
3. Environmental health: Enzyme and protein design for bioremediation, including catalysts for breaking down persistent pollutants (e.g., plastics, PFAS) and modeling pollutant–protein interactions.

Such events are essential because they connect fragmented communitiee who rarely meet but work on highly complementary problems. By mapping these paths and fostering collaboration, the workshop aims to accelerate a transition toward an AI- and simulation-powered ecosystem that delivers innovative antimicrobials, metabolism-informed therapies, and sustainable solutions for environmental health.

Target audience:
Scientists, postdocs, PhD students, MSc students and industry.

To all participants, speakers and invited guests:
Please note that requests for any organizational issues will only be made by OC members of the event or the SCS Head Office (...@scg.ch). We do not collaborate with travel agencies that claim to book travel and accommodation on our behalf. In case of any uncertainty, please contact info@scg.ch and make sure that there is no fraudulent activity going on.