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Compare modelos biológicos, motores de docking y flujos computacionales lado a lado. Filtre por modelo de acceso, huella de cómputo y categoría para obtener una tabla de decisiones útil en menos de un minuto.
ℹ️ Estas herramientas abarcan múltiples categorías (AI Drug Discovery, Drug Discovery & Chemistry, Single-cell, Spatial & Cytometry, Laboratory Automation & Intelligent Instruments). Las evaluaciones de rendimiento, el escalado computacional y las métricas difieren según el dominio; evalúe de acuerdo con su flujo de trabajo.
| Atributo | ＋ Añadir herramienta | ||||
|---|---|---|---|---|---|
| Category | AI Drug Discovery | Drug Discovery & Chemistry | Single-cell, Spatial & Cytometry | Laboratory Automation & Intelligent Instruments | — |
| Subcategory | Molecular Docking | Molecular Docking | Single-cell Models | Laboratory Automation | — |
| Company | DiffDock authors and contributors | Scripps Research Institute | Bo Wang Lab | Opentrons | — |
| Access mode | Public code / project terms | Open Source | Public research code | Supplier quotation | — |
| Licence conditions | Review the linked release, model weights, datasets and service terms separately | Apache 2.0 | Code and checkpoint terms must both be checked | Confirm selected software, model, service and data terms | — |
| Compute requirements | Consult linked installation guidance; workload dependent | Multi-core CPU (GPU-accelerated version available via QuickVina/Vina-GPU) | Version and workload dependent; not independently benchmarked | Configuration and workload dependent; not locally benchmarked | — |
| Biological application | No registrado | Virtual screening of compound libraries and binding mode prediction | No registrado | No registrado | — |
| Research workflow | No registrado | Input receptor PDBQT and ligand PDBQT -> output binding poses and energy scores | No registrado | No registrado | — |
| Evidence level | Project or provider documentation; no local performance benchmark | Peer-reviewed research with >25,000 scientific citations | Project documentation; no local benchmark | Provider or project documentation | — |
| Commercial eligibility | Not independently confirmed | Permissive open source release | Confirm exact code, weights and data terms | Not independently confirmed | — |
| Price | See project terms; compute costs may apply | Free Open Source | See access and licence terms | Confirm current access and pricing | — |
| Availability ⓘ | See project access and maintenance status | Available on GitHub and Scripps website | Public research code | Confirm model availability with supplier | — |
| Features | Diffusion-based protein-ligand docking, Input: Protein structure or sequence and ligand SMILES or structure, Output: Candidate binding poses and confidence scores | 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 | Foundation models for single-cell omics, Documented research workflow | Liquid-handling automation with AI-agent-compatible API, Documented biological or scientific workflow | — |
| Entry type | Research software / model | Open Source Software | Research software / model | Hardware / instrument | — |
| AI role | Scientific machine learning | Empirical & Algorithmic Docking | Machine-learning software | Infrastructure for AI workflows | — |
| Input data | Protein structure or sequence and ligand SMILES or structure | No registrado | Single-cell expression data | Validated protocols, labware and samples | — |
| Output data | Candidate binding poses and confidence scores | No registrado | Cell representations and task-specific predictions | Executed liquid-handling workflow | — |
| Validation | Evaluate on representative data; no clinical suitability established | No registrado | Evaluate on representative held-out data | No registrado | — |
| Type | No registrado | Molecular docking software | No registrado | No registrado | — |
| Intended use | Biological and pharmaceutical research | No registrado | No registrado | No registrado | — |
| Compatibility | No registrado | No registrado | No registrado | No registrado | — |
| Limitations | The repository defaults to DiffDock-L; a docking pose is not evidence of binding affinity. | No registrado | No registrado | API compatibility does not imply autonomous scientific reasoning; protocols require review and equipment validation. | — |
| Manufacturer | No registrado | The Scripps Research Institute | No registrado | No registrado | — |
| Integration evidence | No registrado | https://vina.scripps.edu | No registrado | No registrado | — |
| Laboratory handoff | No registrado | Identified hits ordered from commercial vendors (Enamine, ChemBridge) for in vitro validation | No registrado | No registrado | — |