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مقایسه شاخ‌به‌شاخ مدل‌های زیستی، موتورهای داکینگ و پایپ‌لاین‌های محاسباتی. فیلتر بر اساس مدل دسترسی، مصرف پردازشی و دسته‌بندی جهت اخذ تصمیم دقیق در کمتر از یک دقیقه.
| مشخصه | ＋ افزودن ابزار | |||||
|---|---|---|---|---|---|---|
| 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 | deepmirror | Research / method authors | Luo Lab | Sekijima Lab | Research / method authors | — |
| Access mode | Provider account / licence | Confirm distribution and exact release | Research code or publication | Research code or publication | Confirm distribution and exact release | — |
| Licence conditions | Review the linked release, model weights, datasets and service terms separately | NOT_INDEPENDENTLY_AUDITED | Check code and model weights separately | Check code and model weights separately | NOT_INDEPENDENTLY_AUDITED | — |
| Compute requirements | Confirm deployment and system requirements with provider | 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 | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Research workflow | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Evidence level | Project or provider documentation; no local performance benchmark | 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 | Contact provider for current pricing | Verify access and licence | Check selected model licence | Check selected model licence | Verify access and licence | — |
| Availability ⓘ | Provider access and terms required | Method paper or official documentation | Public research method/code | Public research method/code | Method paper or official documentation | — |
| Features | AI-assisted generation and prioritization of small molecules, Input: Medicinal chemistry data and project objectives, Output: Molecule suggestions and property predictions | 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 | Commercial research software | Source-scoped research method | Research AI model / method | Research AI model / method | Source-scoped research method | — |
| AI role | Scientific machine learning | ENSEMBLE_ML | Published biomedical AI method | Published biomedical AI method | DEEP_LEARNING | — |
| Input data | Medicinal chemistry data and project objectives | 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 | Molecule suggestions and property predictions | 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 | Evaluate on representative data; no clinical suitability established | 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 | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Intended use | Biological and pharmaceutical research | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Compatibility | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Limitations | Predictions require synthesis and assay validation; commercial access and confidentiality terms need review. | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |