MolDock - Protein-Ligand Dock

DockIt brings the power of AutoDock Vina to your phone and tablet. Whether you're a researcher, student, or 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 200,000+ protein structures from RCSB Protein Data Bank. View them in an interactive 3D viewer with cartoon, stick, and surface modes. Find any of 100M+ compounds from PubChem by name. See formula, weight, SMILES, and 2D structures. Configure AutoDock Vina parameters and submit to our cloud server. Get binding affinities for up to 9 docked poses. Explore docked complexes in a 3D viewer with rainbow protein and green ligand overlay. 16 FAMOUS EXAMPLES Try iconic drug-protein pairs instantly: Imatinib for cancer, Aspirin for pain, Caffeine for neuroscience, Remdesivir for COVID-19, and more across 7 categories. Search and filter by category or name. LIVE PROGRESS Watch your job in real time with step-by-step updates, ETA countdown, and full log history. Download results in PDB or PDBQT format. HOW IT WORKS 1. Pick a protein from RCSB PDB or choose a famous example 2. Prepare the protein — removes water, adds charges 3. Pick a ligand from PubChem 4. Configure exhaustiveness and submit 5. Watch AutoDock Vina run on our server 6. View 3D results and download structures Built by John Wonmo Seong at Seoul National University. Special thanks to Professor Juyong Lee at the Computational Drug Discovery Lab. Contact: [email protected]