MolDock - Protein-Ligand Dock

DockIt brings the power of AutoDock Vina to your phone and tablet. Whether you're a researcher, student, or just
curious about how drugs bind to proteins, DockIt makes molecular docking accessible to everyone.

WHAT IS MOLECULAR DOCKING?
Molecular docking predicts how a small molecule (ligand) binds to a protein target. It's a cornerstone of drug
discovery — helping researchers identify promising drug candidates before costly lab experiments.

FEATURES

• Search Proteins — Browse 200,000+ protein structures from RCSB Protein Data Bank. View them in an interactive 3D
viewer with cartoon, stick, and surface rendering modes.

• Search Molecules — Find any of 100M+ compounds from PubChem by name. See molecular formula, weight, SMILES notation,
and 2D structure images.

• Run Docking Jobs — Configure AutoDock Vina parameters, submit to our cloud server, and get results with binding
affinities for up to 9 docked poses.

• 3D Visualization — Explore docked protein-ligand complexes in a beautiful interactive viewer with rainbow spectrum
protein rendering and green ligand overlay.

• 16 Famous Examples — Instantly try iconic drug-protein pairs like Imatinib + BCR-ABL (cancer), Aspirin + COX-2
(pain), Caffeine + Adenosine receptor (neuroscience), Remdesivir + RdRp (COVID-19), and more across 7 categories.

• Live Progress — Watch your docking job in real time with step-by-step status updates, ETA countdown, and a full log
of every stage.

• Download Results — Export docked poses in PDB or PDBQT format for use in PyMOL, Chimera, or other molecular
visualization tools.

• Tablet Optimized — Responsive layout with 2-column grids and centered content on iPad and large screens.

HOW IT WORKS

1. Pick a protein from RCSB PDB (or choose a famous example)
2. The app prepares the protein — removes water, adds charges
3. Pick a ligand from PubChem
4. Configure exhaustiveness and submit
5. Watch live progress as AutoDock Vina runs on our server
6. View 3D results and download docked structures

POWERED BY SCIENCE

DockIt uses AutoDock Vina, one of the most cited molecular docking programs in computational chemistry. Data comes
from RCSB Protein Data Bank (200K+ experimentally determined structures) and PubChem (100M+ chemical compounds).

Built by John Wonmo Seong at Seoul National University, with special thanks to Professor Juyong Lee at the
Computational Drug Discovery Lab.

For research inquiries and feedback: john@orchestrsim.com