Alphafoldを改良し、非常に大きなタンパク質を予測可能に(Improving AlphaFold to predict very large proteins)

ad

2024-11-04 リンショーピング大学

リンクショーピング大学の研究者らは、AlphaFoldを改良して、従来難しかった非常に大きなタンパク質構造の予測が可能になりました。この改良版「AF_unmasked」は、実験データや部分的な情報も活用でき、新薬開発などに役立つと期待されています。AlphaFoldは2020年にDeepMindが開発し、AIを用いてタンパク質の立体構造を予測するツールですが、大規模構造への対応に限界がありました。今回の改良は、医薬やバイオテクノロジー分野での応用拡大に貢献するとされています。

<関連情報>

多量体複合体における実験と予測を統合するためのAlphaFoldのマスク解除 Unmasking AlphaFold to integrate experiments and predictions in multimeric complexes

Claudio Mirabello,Björn Wallner,Björn Nystedt,Stavros Azinas & Marta Carroni
Nature Communications  Published:09 October 2024
DOI:https://doi.org/10.1038/s41467-024-52951-w

Alphafoldを改良し、非常に大きなタンパク質を予測可能に(Improving AlphaFold to predict very large proteins)

Abstract

Since the release of AlphaFold, researchers have actively refined its predictions and attempted to integrate it into existing pipelines for determining protein structures. These efforts have introduced a number of functionalities and optimisations at the latest Critical Assessment of protein Structure Prediction edition (CASP15), resulting in a marked improvement in the prediction of multimeric protein structures. However, AlphaFold’s capability of predicting large protein complexes is still limited and integrating experimental data in the prediction pipeline is not straightforward. In this study, we introduce AF_unmasked to overcome these limitations. Our results demonstrate that AF_unmasked can integrate experimental information to build larger or hard to predict protein assemblies with high confidence. The resulting predictions can help interpret and augment experimental data. This approach generates high quality (DockQ score > 0.8) structures even when little to no evolutionary information is available and imperfect experimental structures are used as a starting point. AF_unmasked is developed and optimised to fill incomplete experimental structures (structural inpainting), which may provide insights into protein dynamics. In summary, AF_unmasked provides an easy-to-use method that efficiently integrates experiments to predict large protein complexes more confidently.

有機化学・薬学
ad
ad
Follow
ad
タイトルとURLをコピーしました