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 docking and virtual screening, including scalable structure-based virtual screening and machine learning approaches to generating 3D molecules. Further discussions focused on molecular flexibility, enzyme engineering and FAIR data storage, followed by computational approaches to ApoE4 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 from EVOLVEpro. The programme then moved into a more emerging area - agentic systems and MCP servers for scientific 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 with a joint discussion and closing remarks on Friday afternoon.
The workshop is part of a series of joint meetings connecting researchers from CIIRC CTU and Masaryk University. Previous editions were held in Brno in 2025 and online in March 2026.
