Commentary

Why AlphaFold cannot replace structural biology: An exploration of the accuracy of AI-based structure prediction

  • Xinheng HE ,
  • Junrui LI ,
  • Huaqiang XU , *
Expand
  • Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203, China

Received date: 2024-10-29

  Online published: 2025-02-19

Copyright

All rights reserved. Unauthorized reproduction is prohibited.

Cite this article

Xinheng HE , Junrui LI , Huaqiang XU . Why AlphaFold cannot replace structural biology: An exploration of the accuracy of AI-based structure prediction[J]. Science & Technology Review, 2025 , 43(2) : 14 -21 . DOI: 10.3981/j.issn.1000-7857.2024.11.01606

1
Senior A W , Evans R , Jumper J , et al. Improved protein structure prediction using potentials from deep learning[J]. Nature, 2020, 577 (7792): 706- 710.

DOI

2
Jumper J , Evans R , Pritzel A , et al. Highly accurate protein structure prediction with AlphaFold[J]. Nature, 2021, 596 (7873): 583- 589.

DOI

3
Abramson J , Adler J , Dunger J , et al. Accurate structure prediction of biomolecular interactions with AlphaFold 3[J]. Nature, 2024, 630 (8016): 493- 500.

DOI

4
García-Nafría J , Tate C G . Cryoelectron microscopy: Moving beyond X-ray crystal structures for drug receptors and drug development[J]. Annual Review of Pharmacology and Toxicology, 2020, 60: 51- 71.

DOI

5
Shimada I , Ueda T , Kofuku Y , et al. GPCR drug discovery: Integrating solution NMR data with crystal and cryo-EM structures[J]. Nature Reviews Drug Discovery, 2019, 18 (1): 59- 82.

DOI

6
Duan J , He X H , Li S J , et al. Cryoelectron microscopy for GPCR research and drug discovery in endocrinology and metabolism[J]. Nature Reviews Endocrinology, 2024, 20 (6): 349- 365.

DOI

7
He X H , You C Z , Jiang H L , et al. AlphaFold2 versus experimental structures: Evaluation on G proteincoupled receptors[J]. Acta Pharmacologica Sinica, 2023, 44 (1): 1- 7.

DOI

8
Hauser A S , Attwood M M , RaskAndersen M , et al. Trends in GPCR drug discovery: New agents, targets and indications[J]. Nature Reviews Drug Discovery, 2017, 16 (12): 829- 842.

DOI

9
Fan W J , Xu Y W , He X H , et al. Molecular basis for the activation of PAF receptor by PAF[J]. Cell Reports, 2024, 43 (7): 114422.

DOI

10
Zhu K F , Yuan C , Du Y M , et al. Applications and prospects of cryoEM in drug discovery[J]. Military Medical Research, 2023, 10 (1): 10.

Outlines

/