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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.
ℹ️ این ابزارها از چندین دسته‌بندی مختلف انتخاب شده‌اند (AI Drug Discovery, Drug Discovery & Chemistry, Single-cell, Spatial & Cytometry, Laboratory Automation & Intelligent Instruments). معیارهای عملکرد و سنجش فنی در حوزه‌های مختلف زیستی متفاوت است؛ متناسب با گردش‌کار خود ارزیابی فرمایید.
| مشخصه | ＋ افزودن ابزار | ||||
|---|---|---|---|---|---|
| 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 | ثبت‌نشده | Virtual screening of compound libraries and binding mode prediction | ثبت‌نشده | ثبت‌نشده | — |
| Research workflow | ثبت‌نشده | Input receptor PDBQT and ligand PDBQT -> output binding poses and energy scores | ثبت‌نشده | ثبت‌نشده | — |
| 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 | ثبت‌نشده | Single-cell expression data | Validated protocols, labware and samples | — |
| Output data | Candidate binding poses and confidence scores | ثبت‌نشده | Cell representations and task-specific predictions | Executed liquid-handling workflow | — |
| Validation | Evaluate on representative data; no clinical suitability established | ثبت‌نشده | Evaluate on representative held-out data | ثبت‌نشده | — |
| Type | ثبت‌نشده | Molecular docking software | ثبت‌نشده | ثبت‌نشده | — |
| Intended use | Biological and pharmaceutical research | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Compatibility | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | ثبت‌نشده | — |
| Limitations | The repository defaults to DiffDock-L; a docking pose is not evidence of binding affinity. | ثبت‌نشده | ثبت‌نشده | API compatibility does not imply autonomous scientific reasoning; protocols require review and equipment validation. | — |
| Manufacturer | ثبت‌نشده | The Scripps Research Institute | ثبت‌نشده | ثبت‌نشده | — |
| Integration evidence | ثبت‌نشده | https://vina.scripps.edu | ثبت‌نشده | ثبت‌نشده | — |
| Laboratory handoff | ثبت‌نشده | Identified hits ordered from commercial vendors (Enamine, ChemBridge) for in vitro validation | ثبت‌نشده | ثبت‌نشده | — |