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基于结构的机器学习筛选将天然产物候选物鉴定为潜在的老年保护剂。

Structure-based machine learning screening identifies natural product candidates as potential geroprotectors.

作者信息

Santiago-de-la-Cruz Jose Alberto, Rivero-Segura Nadia Alejandra, Gomez-Verjan Juan Carlos

机构信息

Dirección de Investigación, Instituto Nacional de Geriatría, Mexico City, 10200, México.

出版信息

J Cheminform. 2025 Jul 15;17(1):106. doi: 10.1186/s13321-025-01058-5.

DOI:10.1186/s13321-025-01058-5
PMID:40665448
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12265111/
Abstract

Age-related diseases and syndromes result in poor quality of life and adverse outcomes, representing a challenge to healthcare systems worldwide. Several pharmacological interventions have been proposed to target the aging process to slow its adverse effects. The so-called geroprotectors have been proposed as novel molecules that could maintain the organism's homeostasis, targeting specific aspects linked to the hallmarks of aging and delaying the adverse outcomes associated with age. On the other hand, machine learning (ML) is revolutionising drug design by making the process faster, cheaper, and more efficient.

摘要

与年龄相关的疾病和综合征会导致生活质量下降和不良后果,这对全球医疗保健系统构成了挑战。已经提出了几种药物干预措施来针对衰老过程,以减缓其不良影响。所谓的老年保护剂已被提议作为新型分子,它们可以维持机体的稳态,针对与衰老特征相关的特定方面,并延缓与年龄相关的不良后果。另一方面,机器学习正在彻底改变药物设计,使这个过程更快、更便宜且更高效。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/f105f6965289/13321_2025_1058_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/a9031eb2e5ad/13321_2025_1058_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/a1aa507ade0f/13321_2025_1058_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/71e4d11f2846/13321_2025_1058_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/f105f6965289/13321_2025_1058_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/a9031eb2e5ad/13321_2025_1058_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/a1aa507ade0f/13321_2025_1058_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/71e4d11f2846/13321_2025_1058_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a268/12265111/f105f6965289/13321_2025_1058_Fig4_HTML.jpg

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本文引用的文献

1
Utilizing AI for the Identification and Validation of Novel Therapeutic Targets and Repurposed Drugs for Endometriosis.利用人工智能识别和验证子宫内膜异位症的新型治疗靶点及重新利用的药物。
Adv Sci (Weinh). 2025 Feb;12(5):e2406565. doi: 10.1002/advs.202406565. Epub 2024 Dec 12.
2
Discovering geroprotectors through the explainable artificial intelligence-based platform AgeXtend.通过基于可解释人工智能的平台AgeXtend发现老年保护剂。
Nat Aging. 2025 Jan;5(1):144-161. doi: 10.1038/s43587-024-00763-4. Epub 2024 Dec 3.
3
Random kernel k-nearest neighbors regression.
随机核k近邻回归
Front Big Data. 2024 Jul 1;7:1402384. doi: 10.3389/fdata.2024.1402384. eCollection 2024.
4
Geroprotector drugs and exercise: friends or foes on healthy longevity?抗衰老药物与运动:对健康长寿是友是敌?
BMC Biol. 2023 Dec 8;21(1):287. doi: 10.1186/s12915-023-01779-9.
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Discovery of senolytics using machine learning.使用机器学习发现衰老细胞清除剂。
Nat Commun. 2023 Jun 10;14(1):3445. doi: 10.1038/s41467-023-39120-1.
6
Hallmarks of aging: An expanding universe.衰老的特征:一个不断扩大的领域。
Cell. 2023 Jan 19;186(2):243-278. doi: 10.1016/j.cell.2022.11.001. Epub 2023 Jan 3.
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Approaches for enhancing the analysis of chemical space for drug discovery.用于增强药物发现中化学空间分析的方法。
Expert Opin Drug Discov. 2022 Jul;17(7):789-798. doi: 10.1080/17460441.2022.2084608. Epub 2022 Jun 5.
8
Trigonelline Extends the Lifespan of and Delays the Progression of Age-Related Diseases by Activating AMPK, DAF-16, and HSF-1.三羟甲基氨基甲烷通过激活 AMPK、DAF-16 和 HSF-1 延长寿命并延缓与年龄相关的疾病的进展。
Oxid Med Cell Longev. 2021 Sep 25;2021:7656834. doi: 10.1155/2021/7656834. eCollection 2021.
9
Youthful and age-related matreotypes predict drugs promoting longevity.年轻和与年龄相关的基质模型预测促进长寿的药物。
Aging Cell. 2021 Sep;20(9):e13441. doi: 10.1111/acel.13441. Epub 2021 Aug 4.
10
COCONUT online: Collection of Open Natural Products database.COCONUT在线:开放天然产物数据库集合。
J Cheminform. 2021 Jan 10;13(1):2. doi: 10.1186/s13321-020-00478-9.