About

MolDock is an online molecular docking platform powered by AutoDock Vina. It lets you search for proteins and small molecules from public databases, configure docking parameters, and visualize results — entirely in your browser.

Molecular docking predicts how a small molecule (ligand) binds to a protein target. This is fundamental to drug discovery, helping researchers identify promising drug candidates before expensive lab experiments.

Data Sources

  • Proteins — RCSB Protein Data Bank (200,000+ structures)
  • Molecules — PubChem (100M+ compounds)

Applications

  • Drug design and virtual screening
  • Protein function prediction
  • Protein-ligand interaction studies
  • Computational chemistry education

A Note on Exhaustiveness

Docking jobs currently run with a default exhaustiveness of 4 to keep wait times short on our current server. Higher exhaustiveness (8–32) produces more accurate results but takes significantly longer. With additional funding, we plan to upgrade to more powerful compute infrastructure to support higher exhaustiveness and faster turnaround for all users.

A big shoutout to Professor Juyong Lee at Seoul National University Computational Drug Discovery Lab for the inspiration and providing me a valuable opportunity to intern at your lab.

Funding & Research Inquiries

If you are interested in supporting this project, collaborating on research, or have funding inquiries, please reach out:

john@orchestrsim.com