Generalized biomolecular modeling and design with RoseTTAFold All-Atom
Peer-reviewed| Поле | Значение |
|---|---|
| Authors | NR |
| Year | 2024 |
| Venue / status | Peer-reviewed journal; Science (Q1) |
| DOI | 10.1126/science.adl2528 |
| URL | https://doi.org/10.1126/science.adl2528 |
| Preprint URL | NR |
| Tools | RFdiffusion All-Atom (RFdiffusionAA) |
Задача и claimed novelty
| Поле | Значение |
|---|---|
| Main biological task | Backbone generation around small molecules and heterogeneous atomic context |
| Claimed novelty | NR |
Архитектура
| Поле | Значение |
|---|---|
| Model architecture | All-atom RoseTTAFold-derived diffusion over biomolecular context |
| Input representation | NR |
| Encoder / decoder | NR |
| Generative state | Protein backbone positioned around non-protein atoms; sequence typically downstream |
| Conditioning | Atomic motifs and heterogeneous biomolecular context |
| Sampling | NR |
Training
| Поле | Значение |
|---|---|
| Objectives / losses | NR |
| Dataset | NR |
| Preprocessing | NR |
Inference
NR
Baselines и retrospective benchmarks
| Поле | Значение |
|---|---|
| Baselines | NR |
| Retrospective | NR |
Prospective experimental validation
| Поле | Значение |
|---|---|
| Prospective | General biomolecular design evidence |
| Tested designs | Multiple small-molecule-centered design campaigns; aggregate count: NR |
| Success criterion | General biomolecular design evidence |
| Main results | General biomolecular design evidence |
Limitations
Legacy environment/container; generates structure before sequence; ligand pose and chemistry assumptions remain critical.
Что статья показывает
- General biomolecular design evidence
Чего статья не показывает
- Predicted confidence, likelihood, pLDDT, docking or developability scores are not experimental affinity.
Размеченные утверждения
| Утверждение | Тип | Локатор |
|---|---|---|
| Generalized biomolecular modeling and design with RoseTTAFold All-Atom | Author-reported | DOI/URL from landscape matrix |
| Publication status: Peer-reviewed journal; Science (Q1) | Author-reported | landscape matrix, publication status column |
Source-grounded разбор статьи
Исследовательский вопрос
[MATRIX]Backbone generation around small molecules and heterogeneous atomic context
Утверждения и поддержка evidence
[MATRIX]Claimed novelty: NR
[INTERPRETATION]Статья не «доказывает» общее преимущество метода вне своего экспериментального дизайна.
Что представленный evidence не поддерживает
- Predicted confidence, likelihood, pLDDT, docking or developability scores are not experimental affinity.
Ограничения, признанные авторами
[MATRIX]Legacy environment/container; generates structure before sequence; ligand pose and chemistry assumptions remain critical.
Дополнительные ограничения интерпретации
NRПока Methods/SI не прочитаны, нельзя утверждать split leakage, точные гиперпараметры и полноту ablation.