EasyDock
Contribution to a scalable and restartable molecular docking platform, my contribution was focused on the AutoDock Vina workflow.
Scientific problem
Large docking campaigns need consistent preparation, efficient execution, and persistent result storage so interrupted calculations can be resumed.
Motivation
EasyDock was developed as a scriptable docking layer that can be reused across virtual-screening and molecular-design workflows.
My role
- Implemented the Python-based AutoDock Vina workflow within EasyDock.
- Co-author of the Journal of Cheminformatics publication describing the platform.
Methodology
- Automated ligand preparation via Meeko and AutoDock Vina execution.
- Database-backed storage of docking inputs, poses, scores, and run state.
- Parallel execution suitable for larger docking campaigns.
Results
- Co-author of a publication in Journal of Cheminformatics (2023).
Software
- Python
- RDKit
- AutoDock Vina
- SQLite
- Dask