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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.
| Atributo | ＋ Añadir herramienta | ||||
|---|---|---|---|---|---|
| Category | AI Drug Discovery | AI Drug Discovery | AI Drug Discovery | AI Drug Discovery | — |
| Subcategory | Molecular Docking | Molecular Docking | Molecular Docking | Molecular Design | — |
| Company | DiffDock authors and contributors | EquiBind authors | GNINA contributors | Insilico Medicine | — |
| Access mode | Public code / project terms | Public code / project terms | Public code / project terms | Provider account / licence | — |
| Licence conditions | Review the linked release, model weights, datasets and service terms separately | Review the linked release, model weights, datasets and service terms separately | Review the linked release, model weights, datasets and service terms separately | Review the linked release, model weights, datasets and service terms separately | — |
| Compute requirements | Consult linked installation guidance; workload dependent | Consult linked installation guidance; workload dependent | Consult linked installation guidance; workload dependent | Confirm deployment and system requirements with provider | — |
| Biological application | No registrado | No registrado | No registrado | No registrado | — |
| Research workflow | No registrado | No registrado | No registrado | No registrado | — |
| Evidence level | Project or provider documentation; no local performance benchmark | Project or provider documentation; no local performance benchmark | Project or provider documentation; no local performance benchmark | Project or provider documentation; no local performance benchmark | — |
| Commercial eligibility | Not independently confirmed | Not independently confirmed | Not independently confirmed | Not independently confirmed | — |
| Price | See project terms; compute costs may apply | See project terms; compute costs may apply | See project terms; compute costs may apply | Contact provider for current pricing | — |
| Availability ⓘ | See project access and maintenance status | See project access and maintenance status | See project access and maintenance status | Provider access and terms required | — |
| Features | Diffusion-based protein-ligand docking, Input: Protein structure or sequence and ligand SMILES or structure, Output: Candidate binding poses and confidence scores | Geometric deep-learning prediction of ligand binding poses, Input: Protein and small-molecule structures, Output: Predicted bound ligand coordinates | Molecular docking with convolutional neural-network scoring, Input: Prepared receptor and ligand structures, Output: Docked poses and scoring outputs | Commercial AI-assisted small-molecule design, Input: Project chemistry data and design objectives, Output: Proposed molecular candidates and prioritization | — |
| Entry type | Research software / model | Research software / model | Research software / model | Commercial research software | — |
| AI role | Scientific machine learning | Scientific machine learning | Scientific machine learning | Scientific machine learning | — |
| Input data | Protein structure or sequence and ligand SMILES or structure | Protein and small-molecule structures | Prepared receptor and ligand structures | Project chemistry data and design objectives | — |
| Output data | Candidate binding poses and confidence scores | Predicted bound ligand coordinates | Docked poses and scoring outputs | Proposed molecular candidates and prioritization | — |
| Validation | Evaluate on representative data; no clinical suitability established | Evaluate on representative data; no clinical suitability established | Evaluate on representative data; no clinical suitability established | Evaluate on representative data; no clinical suitability established | — |
| Type | No registrado | No registrado | No registrado | No registrado | — |
| Intended use | Biological and pharmaceutical research | Biological and pharmaceutical research | Biological and pharmaceutical research | Biological and pharmaceutical research | — |
| 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. | Assess steric plausibility and target-specific performance before using poses downstream. | Neural scoring is not an experimental affinity measurement; input preparation affects results. | Supplier performance claims are not independently reproduced; access and deployment require agreement. | — |