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将生物大模型、对接计算引擎与组学管线并排横向对比。按获取方式、硬件开销及细分领域灵活筛选，在一分钟内得出客观可辩护的技术选型方案。
| 技术参数指标 | ＋ 添加工具 | |||||
|---|---|---|---|---|---|---|
| Category | AI Drug Discovery | AI Drug Discovery | AI Drug Discovery | AI Drug Discovery | AI Drug Discovery | — |
| Subcategory | Molecular Design | Research AI Methods | Molecular Property Prediction | Molecular Design | Research AI Methods | — |
| Company | Schrödinger | Research / method authors | Luo Lab | Sekijima Lab | Research / method authors | — |
| Access mode | Provider-specific terms | Confirm distribution and exact release | Research code or publication | Research code or publication | Confirm distribution and exact release | — |
| Licence conditions | Confirm the selected product, version and model terms with the provider | NOT_INDEPENDENTLY_AUDITED | Check code and model weights separately | Check code and model weights separately | NOT_INDEPENDENTLY_AUDITED | — |
| Compute requirements | Release-specific requirements not yet verified | 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 | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Research workflow | No linked workflow verified | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Evidence level | Provider product description | PEER_REVIEWED_METHOD_OR_CONFERENCE | Peer-reviewed primary method | Peer-reviewed primary method | OFFICIAL_DOCUMENTATION | — |
| Commercial eligibility | Not independently confirmed | NOT_INDEPENDENTLY_AUDITED | Unknown, requires audit | Unknown, requires audit | NOT_INDEPENDENTLY_AUDITED | — |
| Price | See provider terms | Verify access and licence | Check selected model licence | Check selected model licence | Verify access and licence | — |
| Availability ⓘ | Check provider access requirements | Method paper or official documentation | Public research method/code | Public research method/code | Method paper or official documentation | — |
| Features | Collaborative molecular design, AI and ML model integration | 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 | DiffSBDD scientific method, Protein binding pocket coordinates and desired molecular design context, Diffusion-generated candidate ligands | — |
| Entry type | Software / platform | Source-scoped research method | Research AI model / method | Research AI model / method | Source-scoped research method | — |
| AI role | AI / computational workflow | ENSEMBLE_ML | Published biomedical AI method | Published biomedical AI method | DEEP_LEARNING | — |
| Input data | 未明确记录 | 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 | Protein binding pocket coordinates and desired molecular design context | — |
| Output data | 未明确记录 | Predicted absorption, distribution, metabolism, excretion and toxicity endpoints | Molecular features; predicted properties or generated SMILES | Generated 3D chemical candidate structures | Diffusion-generated candidate ligands | — |
| Validation | 未明确记录 | 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 | Drug discovery informatics | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Intended use | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Compatibility | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Deployment | Cloud-native | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Integration evidence | No software-hardware connection verified | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |
| Laboratory handoff | Not yet verified | 未明确记录 | 未明确记录 | 未明确记录 | 未明确记录 | — |