变构作用揭秘：利用人工智能和机器学习进行药物研发
Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery.
作者信息
Blanco Maria-Jesus, Buskes Melissa J, Govindaraj Rajiv G, Ipsaro Jonathan J, Prescott-Roy Joann E, Padyana Anil K
机构信息
Atavistik Bio, 101 Cambridgepark Drive, Cambridge, Massachusetts 02140, United States.
出版信息
ACS Med Chem Lett. 2024 Aug 30;15(9):1449-1455. doi: 10.1021/acsmedchemlett.4c00260. eCollection 2024 Sep 12.
Abstract
In the past several years there has been rapid adoption of artificial intelligence (AI) and machine learning (ML) tools for drug discovery. In this Microperspective, we comment on recent AI/ML applications to the discovery of allosteric modulators, focusing on breakthroughs with AlphaFold, structure-based drug discovery (SBDD), and medicinal chemistry applications. We discuss how these technologies are facilitating drug discovery and the remaining challenges to identify allosteric binding sites and ligands.
摘要
在过去几年中，人工智能（AI）和机器学习（ML）工具已迅速应用于药物发现领域。在这篇微观视角文章中，我们对人工智能/机器学习在变构调节剂发现中的最新应用进行评论，重点关注AlphaFold、基于结构的药物发现（SBDD）和药物化学应用方面的突破。我们讨论了这些技术如何推动药物发现，以及在识别变构结合位点和配体方面仍然存在的挑战。
相似文献
1
Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery.
ACS Med Chem Lett. 2024 Aug 30;15(9):1449-1455. doi: 10.1021/acsmedchemlett.4c00260. eCollection 2024 Sep 12.
2
Recent Development, Applications, and Patents of Artificial Intelligence in Drug Design and Development.
Curr Drug Discov Technol. 2025 Feb 10. doi: 10.2174/0115701638364199250123062248.
3
Implications of Big Data Analytics, AI, Machine Learning, and Deep Learning in the Health Care System of Bangladesh: Scoping Review.
J Med Internet Res. 2024 Oct 28;26:e54710. doi: 10.2196/54710.
4
Health Care Professionals' Experience of Using AI: Systematic Review With Narrative Synthesis.
J Med Internet Res. 2024 Oct 30;26:e55766. doi: 10.2196/55766.
5
The impact of artificial intelligence on drug discovery for neuropsychiatric disorders.
EXCLI J. 2025 Jul 3;24:728-748. doi: 10.17179/excli2025-8378. eCollection 2025.
6
Artificial intelligence applications for sustainable solid waste management practices in Australia: A systematic review.
Sci Total Environ. 2022 Aug 15;834:155389. doi: 10.1016/j.scitotenv.2022.155389. Epub 2022 Apr 20.
7
Regulatory Insights From 27 Years of Artificial Intelligence/Machine Learning-Enabled Medical Device Recalls in the United States: Implications for Future Governance.
JMIR Med Inform. 2025 Jul 11;13:e67552. doi: 10.2196/67552.
8
Research status, hotspots and perspectives of artificial intelligence applied to pain management: a bibliometric and visual analysis.
Updates Surg. 2025 Jun 28. doi: 10.1007/s13304-025-02296-w.
9
Machine Learning and Artificial Intelligence for Infectious Disease Surveillance, Diagnosis, and Prognosis.
Viruses. 2025 Jun 23;17(7):882. doi: 10.3390/v17070882.
10
Artificial Intelligence-Assisted Visualized Microspheres for Biochemical Analysis: From Encoding to Decoding.
Acc Chem Res. 2025 Aug 1. doi: 10.1021/acs.accounts.5c00396.
引用本文的文献
1
Applications of Artificial Intelligence in Biotech Drug Discovery and Product Development.
MedComm (2020). 2025 Jul 30;6(8):e70317. doi: 10.1002/mco2.70317. eCollection 2025 Aug.
2
Covalent-Allosteric Inhibitors: Do We Get the Best of Both Worlds?
J Med Chem. 2025 Feb 27;68(4):4040-4052. doi: 10.1021/acs.jmedchem.4c02760. Epub 2025 Feb 12.
本文引用的文献
1
Molecular glues as potential GPCR therapeutics.
Biochem Pharmacol. 2024 Oct;228:116402. doi: 10.1016/j.bcp.2024.116402. Epub 2024 Jun 28.
2
AlphaFold2 structures guide prospective ligand discovery.
Science. 2024 Jun 21;384(6702):eadn6354. doi: 10.1126/science.adn6354.
3
OpenFold: retraining AlphaFold2 yields new insights into its learning mechanisms and capacity for generalization.
Nat Methods. 2024 Aug;21(8):1514-1524. doi: 10.1038/s41592-024-02272-z. Epub 2024 May 14.
4
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation.
J Phys Chem B. 2024 May 30;128(21):5157-5174. doi: 10.1021/acs.jpcb.4c00925. Epub 2024 Apr 22.
5
Databases of ligand-binding pockets and protein-ligand interactions.
Comput Struct Biotechnol J. 2024 Mar 24;23:1320-1338. doi: 10.1016/j.csbj.2024.03.015. eCollection 2024 Dec.
6
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles.
J Med Chem. 2024 Apr 25;67(8):6508-6518. doi: 10.1021/acs.jmedchem.3c02446. Epub 2024 Apr 3.
7
AI is a viable alternative to high throughput screening: a 318-target study.
Sci Rep. 2024 Apr 2;14(1):7526. doi: 10.1038/s41598-024-54655-z.
8
The binding and mechanism of a positive allosteric modulator of Kv3 channels.
Nat Commun. 2024 Mar 21;15(1):2533. doi: 10.1038/s41467-024-46813-8.
9
Machine learning approaches in predicting allosteric sites.
Curr Opin Struct Biol. 2024 Apr;85:102774. doi: 10.1016/j.sbi.2024.102774. Epub 2024 Feb 13.
10
Deep learning for protein structure prediction and design-progress and applications.
Mol Syst Biol. 2024 Mar;20(3):162-169. doi: 10.1038/s44320-024-00016-x. Epub 2024 Jan 30.
Zotero 插件