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Comparez modèles biologiques, moteurs de docking et flux de calcul côte à côte. Filtrez par modèle d'accès, empreinte de calcul et catégorie pour parvenir à une table de décision exploitable en moins d'une minute.
| Attribut | ＋ Ajouter un outil | |
|---|---|---|
| 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 | Non enregistré | — |
| Output data | Non enregistré | — |
| Validation | Non enregistré | — |
| Type | Molecular docking software | — |
| Intended use | Non enregistré | — |
| Compatibility | Non enregistré | — |
| 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 | — |