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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 | AI Drug Discovery | — |
| Subcategory | Research AI Methods | Research AI Methods | Molecular Property Prediction | Molecular Design | Research AI Methods | — |
| Company | Research / method authors | Research / method authors | Luo Lab | Sekijima Lab | Research / method authors | — |
| Access mode | Confirm distribution and exact release | Confirm distribution and exact release | Research code or publication | Research code or publication | Confirm distribution and exact release | — |
| Licence conditions | NOT_INDEPENDENTLY_AUDITED | NOT_INDEPENDENTLY_AUDITED | Check code and model weights separately | Check code and model weights separately | NOT_INDEPENDENTLY_AUDITED | — |
| Compute requirements | Version and data dependent | Version and data dependent | Check selected checkpoint and runtime; no GPU catalog recommendation | Check selected checkpoint and runtime; no GPU catalog recommendation | Version and data dependent | — |
| Biological application | No registrado | No registrado | No registrado | No registrado | No registrado | — |
| Research workflow | No registrado | No registrado | No registrado | No registrado | No registrado | — |
| Evidence level | OFFICIAL_DOCUMENTATION | PEER_REVIEWED_METHOD_OR_CONFERENCE | Peer-reviewed primary method | Peer-reviewed primary method | PEER_REVIEWED_METHOD_OR_CONFERENCE | — |
| Commercial eligibility | NOT_INDEPENDENTLY_AUDITED | NOT_INDEPENDENTLY_AUDITED | Unknown, requires audit | Unknown, requires audit | NOT_INDEPENDENTLY_AUDITED | — |
| Price | Verify access and licence | Verify access and licence | Check selected model licence | Check selected model licence | Verify access and licence | — |
| Availability ⓘ | Method paper or official documentation | Method paper or official documentation | Public research method/code | Public research method/code | Method paper or official documentation | — |
| Features | DiffSBDD scientific method, Protein binding pocket coordinates and desired molecular design context, Diffusion-generated candidate ligands | ADMET-AI scientific method, Molecular SMILES with well-defined compound stereochemistry and relevant assay domain, Predicted absorption, distribution, metabolism, excretion and toxicity endpoints | Chemical foundation model for learned molecular representations, property prediction and conditional molecule generation., Molecular features, predicted properties or generated SMILES | Diffusion-based ligand molecule generation constrained by specified pocket and pharmacophore interactions., Generated 3D chemical candidate structures | Pocket2Mol scientific method, 3D receptor pocket, target-ligand coordinate frame, 3D molecular graph and candidate atom placements | — |
| Entry type | Source-scoped research method | Source-scoped research method | Research AI model / method | Research AI model / method | Source-scoped research method | — |
| AI role | DEEP_LEARNING | ENSEMBLE_ML | Published biomedical AI method | Published biomedical AI method | DEEP_LEARNING | — |
| Input data | Protein binding pocket coordinates and desired molecular design context | Molecular SMILES with well-defined compound stereochemistry and relevant assay domain | Valid SMILES; trained downstream endpoint or conditioned molecule task | Protein pocket coordinates; interaction constraints | 3D receptor pocket, target-ligand coordinate frame | — |
| Output data | Diffusion-generated candidate ligands | Predicted absorption, distribution, metabolism, excretion and toxicity endpoints | Molecular features; predicted properties or generated SMILES | Generated 3D chemical candidate structures | 3D molecular graph and candidate atom placements | — |
| Validation | Published method scope; no independent BioAtlas execution or benchmark | Published method scope; no independent BioAtlas execution or benchmark | Requires independent dataset-specific evaluation | Requires independent dataset-specific evaluation | Published method scope; no independent BioAtlas execution or benchmark | — |
| Type | No registrado | No registrado | No registrado | No registrado | No registrado | — |
| Intended use | No registrado | No registrado | No registrado | No registrado | No registrado | — |
| Compatibility | No registrado | No registrado | No registrado | No registrado | No registrado | — |