一个基于结构的深度学习框架,用于纠正被归因于宿主微生物共生的海洋天然产品错误注释
Xiaohe Tian1, Chuanyu Lyu1, Yiran Zhou1
1State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China.
Marine drugs
|January 27, 2026
概括
海洋天然产品 (MNPs) 在数据库中出现了错误的来源注释,阻碍了药物发现. 我们的新方法纠正了这些错误,提高了生物合成研究和人工智能驱动的新化合物发现的准确性.
科学领域:
- 海洋天然产品 化学 化学
- 生物信息学是一种生物信息学.
- 药物发现 药物发现 药物发现
背景情况:
- 海洋天然产品 (MNPs) 对于药物发现至关重要,但由于宿主-微生物共生,在数据库中经常出现错误注释.
- 不准确的数据阻碍了生物合成研究和人工智能 (AI) 驱动的新疗法发现.
研究的目的:
- 开发一个基于结构的工作流程来分类MNP的起源,并纠正海洋数据集中的错误注释.
- 提高天然产品数据库的准确性,以改善人工智能驱动的药物发现.
主要方法:
- 整合了使用CMNPD和NPAtlas化合物数据的两步数据清理策略.
- 使用微生物预训练的图形神经网络来检测标签不一致性和过结构异常值.
- 基于化学结构和预测的微生物关联的分类化合物起源.
主要成果:
- 在原产地分类中达到85.56%的平衡准确度.
- 鉴定了3996种具有预测微生物起源的化合物,与动物标签相冲突.
- 在假定的共生代谢物中检测到生物学上连贯的结构模式.
结论:
- 开发的框架为天然产品数据库提供了可扩展的质量控制方法.
- 改进的准确性支持更可靠的生物合成基因集群 (BGC) 追踪和宿主选择.
- 促进更有效的AI驱动的海洋自然产品的发现.
更多相关视频
09:34A Virtual Machine Platform for Non-Computer Professionals for Using Deep Learning to Classify Biological Sequences of Metagenomic Data
Published on: September 25, 2021
4.6K
09:08From a Natural Product to Its Biosynthetic Gene Cluster: A Demonstration Using Polyketomycin from Streptomyces diastatochromogenes Tü6028
Published on: January 13, 2017
17.9K
相关概念视频
Deep Sea Microbial Ecology
33
The deep ocean and its underlying sediments represent vast, largely unexplored microbial habitats that extend far beyond the sunlit photic zone. The photic (euphotic) zone typically spans the upper ~100–200 meters of pelagic waters in the open ocean, but its depth varies geographically and seasonally, where sufficient light supports photosynthetic life. Below this lies the deep sea, spanning roughly 1000–6000 meters (bathypelagic to abyssal zones), with deeper hadal trenches...
33
Marine Microbial Ecology
37
Marine microbial ecosystems are shaped by distinct physicochemical limits, including high salinity, low nutrient availability, and fluctuating oxygen levels. These conditions favor smaller microbial cell sizes, which maximize their surface-to-volume ratio for efficient nutrient uptake.Microbial activity and community composition are closely linked to biogeochemical cycles, particularly in dynamic environments like estuaries, where halotolerant microbes thrive in response to variable salinity...
37
Automated Microbial Diagnostics
22
Automated diagnostic analyzers have transformed clinical microbiology by providing rapid and reliable methods for pathogen identification and antibiotic susceptibility testing. Among these systems, the Vitek 2 is widely used because it automates the traditionally labor-intensive processes of microbial identification (ID) and antibiotic susceptibility testing (AST), delivering standardized and timely results that are essential for effective patient care.Microbial Identification with ID CardsThe...
22
Microbial Classification System
1.6K
Classification is the process of organizing organisms into hierarchically inclusive groups based on their phenotypic similarities or evolutionary relationships. A species comprises one or more strains, and closely related species are grouped into genera. Genera are further classified into families, families into orders, orders into classes, and so forth, up to the domain level, which is the broadest taxonomic rank derived from a combination of phenotypic and genotypic data.The nomenclature of...
1.6K
Bioremediation
22.9K
Bioremediation is the use of prokaryotes, fungi, or plants to remove pollutants from the environment. This process has been used to remove harmful toxins in groundwater as a byproduct of agricultural run-off and also to clean up oil spills.
22.9K
