# ccsb-scripps/AutoDock-Vina

AutoDock Vina

Repository: https://github.com/ccsb-scripps/AutoDock-Vina
Canonical: https://ross.abutalabs.com/products/autodock-vina
Homepage: https://autodock-vina.readthedocs.io
Language: C++
License: Apache-2.0
License Family: permissive
Last push: 2026-08-11T02:06:17+00:00

## Health v2 (maintenance only)
Score: 73/100 (v2, computed 2026-09-03T02:20:16.233290+00:00)
- activity 97, release rhythm 28, longevity 100
- inputs: {"age_days": 2324, "days_push": 23, "days_rel": 553, "gap_med": 43, "n_releases_24m": 2}
- flags: none
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1062, forks 314 (observed 2026-08-28T04:03:26.130127+00:00)

## What it is
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
- artifact type: application
- maturity: active
- function: simulation, machine-learning
- domain: chemistry, bioinformatics, healthcare, simulation
- platform: windows, cli, python
- tags: molecular-docking, drug-discovery, virtual-screening, computational-chemistry, python-bindings, linux, macos

## Member repositories
- ccsb-scripps/AutoDock-Vina (main) score 73

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:03:26.130127+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T06:56:43.672618+00:00, confidence not recorded.
  - readme: https://github.com/ccsb-scripps/AutoDock-Vina (fetched 2026-08-28T04:03:26.130127+00:00, sha 4f1728521ab7)
- Data as of 2026-08-30T08:39:29.467469+00:00.