Loading BioAtlas...
Loading BioAtlas...
Compare biological models, docking engines, and computational workflows side-by-side. Filter by access model, compute footprint, and category to reach an actionable decision table in under a minute.
| Attribute | ＋ Add tool | |
|---|---|---|
| Category | Drug Discovery & Chemistry | — |
| Subcategory | Molecular Docking | — |
| Company | Scripps Research Institute | — |
| Access mode | Open Source | — |
| Licence conditions | Apache 2.0 | — |
| Compute requirements | Multi-core CPU (GPU-accelerated version available via QuickVina/Vina-GPU) | — |
| Biological application | Virtual screening of compound libraries and binding mode prediction | — |
| Research workflow | Input receptor PDBQT and ligand PDBQT -> output binding poses and energy scores | — |
| Evidence level | Peer-reviewed research with >25,000 scientific citations | — |
| Commercial eligibility | Permissive open source release | — |
| Price | Free Open Source | — |
| Availability ⓘ | Available on GitHub and Scripps website | — |
| Features | High-speed multi-threaded molecular docking of flexible small-molecule ligands, Support for flexible receptor side chains and macrocyclic ligands, Python bindings (AutoDock-Vina Python package) for automated screening pipelines, Extensively integrated with open-source computational chemistry workflows | — |
| Entry type | Open Source Software | — |
| AI role | Empirical & Algorithmic Docking | — |
| Input data | Not recorded | — |
| Output data | Not recorded | — |
| Validation | Not recorded | — |
| Type | Molecular docking software | — |
| Intended use | Not recorded | — |
| Compatibility | Not recorded | — |
| Manufacturer | The Scripps Research Institute | — |
| Integration evidence | https://vina.scripps.edu | — |
| Laboratory handoff | Identified hits ordered from commercial vendors (Enamine, ChemBridge) for in vitro validation | — |