The two-day workshop provided space for researchers to present current work, discuss emerging approaches and exchange ideas across several areas of computational molecular science. The programme opened with sessions on molecular docking and virtual screening, including scalable structure-based virtual screening and machine learning approaches to generating 3D molecules in protein pockets. Further discussions focused on protein flexibility, FAIR data storage in enzyme engineering, followed by computational approaches to ApoE and lipid interactions, protein–protein interfaces and nanodisc modelling.
The second day turned to machine learning-guided directed evolution, with contributions covering the EvolveGym benchmark, molecular dynamics of SAK complexes and experimental data for thrombolytic drug design. The programme then moved into a more emerging area - agentic systems and MCP servers for integrating software tools, exploring how new computational approaches can support research workflows. Alongside the presentations, the workshop created plenty of room for discussion and informal exchange. The programme concluded on Friday afternoon with a joint discussion and planning of future steps.
The workshop is part of a series of joint meetings between researchers from CIIRC CTU and Masaryk University, held since 2021. The previous editions in Brno in 2025 and online in March 2026 took place within the CLARA project.
