ccsb-scripps/AutoDock-Vina

Health v2 · maintenance only

Adoption not part of the score

1081 stars · 317 forks observed · 2026-10-10

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

AutoDock Vina is an open-source molecular docking engine used for predicting how small molecules bind to protein targets. It supports fast conformational search with a simple scoring function, batch virtual screening, and Python bindings.

Use cases

• dock a ligand into a protein binding site
• run virtual screening over a compound library
• predict binding poses and affinities for drug discovery
• dock macrocycle molecules
• perform hydrated docking simulations
• script docking workflows with Python

When to choose

• you need a fast, widely cited open-source docking tool for structure-based drug discovery
• you want batch mode screening of many ligands against a receptor
• you need Python bindings to integrate docking into pipelines

When to avoid

• you need interactive molecular visualization rather than docking computation
• you require force-field-based free energy calculations beyond Vina's scoring function

Facets

application · maturity active

simulation machine-learning chemistry bioinformatics healthcare simulation windows cli python molecular-docking drug-discovery virtual-screening computational-chemistry python-bindings linux macos

Member repositories

For agents

markdown · JSON · MCP: product_card(name="ccsb-scripps/AutoDock-Vina")