Workshop online - Virtual screening of OHD Compound libraries against parasitic targets

The OHD:LUB Project is the OneHealthdrugs COST Action's premier success story, showcasing how interdisciplinary synergy can fast-track drug discovery on a budget. Its workflow bridges the gap from supercomputing to sustainable therapy through three key phases:

Phase I: High-Velocity Virtual Screening – Leveraging the Vega HPC system, the team (led by Podlipnik and Jukić) has screened 36,000+ compounds against 22 targets. With 21 targets already docked, they are now using 3D interaction fingerprints to refine the most promising hits.

Phase II: The "Green" Triage – In a pioneering move, the project uses ML-driven ecotoxicity models (in collaboration with Daniele Aiello) to filter hits. This creates a "Green Drug Score," ensuring candidates are both potent and environmentally benign from the outset.

Phase III: Experimental Validation – With a deadline of October 2026, the project has launched a "call to action." While labs prepare protein purification, Sheraz Gul (Fraunhofer) provides HTS and ADMET testing infrastructure. STSM funding is prioritized for young researchers to travel and conduct the final physical assays.

Registration at the following address: 

https://docs.google.com/forms/d/e/1FAIpQLSc5KlJAul5siF7j2mtT9YoFzTZHPHaubsTRt_BsupszDCvnmA/viewform?usp=publish-editor