MolDock - Protein-Ligand Dock

MolDock brings protein-ligand docking to your phone and tablet. Pick a protein, pick a molecule, and AutoDock Vina runs the docking on our server while you watch. Then explore the binding poses in 3D. It is built for students, teachers and researchers in chemistry, biology and drug discovery. WHAT IS MOLECULAR DOCKING? Molecular docking predicts how a small molecule (the ligand) binds to a protein target and how strongly. It is a cornerstone of structure-based drug discovery, used to find promising candidates before costly lab work. FEATURES – Search more than 200,000 protein structures from the RCSB Protein Data Bank and view them in an interactive 3D viewer with cartoon, stick and surface modes – Find any of 100M+ PubChem compounds by name, with formula, molecular weight, SMILES and 2D structure – Configure AutoDock Vina parameters such as exhaustiveness and submit a docking job to the cloud – Get binding affinities (kcal/mol) for up to 9 docked poses – Explore each docked complex in 3D, with the protein and ligand clearly coloured – Follow every job live, with step-by-step progress and the full log – Download results as PDB or PDBQT files for your own analysis 16 FAMOUS EXAMPLES Try iconic drug-protein pairs in one tap: imatinib, aspirin, caffeine, remdesivir and more across 7 categories. HOW IT WORKS 1. Pick a protein from RCSB PDB or choose a famous example 2. MolDock prepares the protein (removes water, adds charges) 3. Pick a ligand from PubChem 4. Set exhaustiveness and submit 5. Watch AutoDock Vina run on the server 6. View the 3D results and download the structures MOLDOCK PRO The free tier stays fully usable for learning and single dockings. MolDock Pro, an optional monthly or yearly subscription, raises the daily docking limit, keeps results longer and adds a priority queue, exhaustiveness up to 32, up to 20 poses and search boxes up to 40 Å. On the MolDock web app, Pro also includes virtual screening, private jobs and REST API keys. Subscriptions renew automatically until cancelled in Google Play. Docking scores are computational predictions for research and education. They are not medical advice. Special thanks to Professor Juyong Lee and the Computational Drug Discovery Lab. Privacy policy: https://wonmor.github.io/LCBC-Dock/privacy.html Contact: [email protected]

A new design with light and dark appearance: a clean, high-contrast Bauhaus look with bold type, square controls and clear colour cues. Choose Light, Dark or System in Account, Appearance. New app icon: imatinib docked in the ABL kinase pocket. You can now delete your MolDock account and its saved jobs from the Account screen.