Plant-to-Target Docking
Enter a scientific plant name to retrieve its bioactive compounds, map them to human protein targets, and run AutoDock Vina docking automatically.
Computational Drug Discovery
From medicinal plants to predicted protein targets
This platform lets researchers move from a plant name to phytochemical profiling, protein target mapping, and binding affinity predictions — all in one guided, automated workflow.
How it works
- 🌿01Enter a plant name
Use the scientific (Latin) name for best results. Fuzzy matching handles common variants.
- 🔬02Retrieve phytochemicals
Known bioactive compounds are fetched from the Dr. Duke phytochemical database.
- 🎯03Map to protein targets
Compounds are cross-referenced against PubChem BioAssay to identify likely human protein targets.
- ⚡04Run AutoDock Vina
AutoDock Vina 1.2.7 runs docking for each compound–target pair and returns binding affinities.
Popular inputs
About this tool
Plant-to-Target Docking is an exploratory research assistant for hypothesis generation. It connects medicinal plants, bioactive phytochemicals, human protein targets, and docking-based binding affinity predictions in a single automated pipeline — helping researchers and students prioritise compounds for wet-lab validation.
⚠ Computational predictions are for hypothesis generation only. Results should be interpreted cautiously and validated experimentally before drawing biological conclusions.