相关实验视频

Updated: Jun 6, 2025

Multi-step Preparation Technique to Recover Multiple Metabolite Compound Classes for In-depth and Informative Metabolomic Analysis

Multi-step Preparation Technique to Recover Multiple Metabolite Compound Classes for In-depth and Informative Metabolomic Analysis

Published on: July 11, 2014

以语言模型为指导,预测和发现未知的代谢物

Hantao Qiang, Fei Wang, Wenyun Lu

bioRxiv : the preprint server for biology

|November 28, 2024

概括

研究人员开发了DeepMet,一种化学语言模型,以发现哺乳动物中未知的代谢物. 这种人工智能方法通过预测和识别新型小分子来加速对哺乳动物代谢的探索.

科学领域:

生物化学和新陈代谢学
计算化学计算化学
生命科学中的人工智能

背景情况:

哺乳动物的新陈代谢仍然在很大程度上没有表征,许多检测到的小分子未被识别.
目前的代谢物结构阐明方法是低通量,限制了发现.
生物化学的大型语言模型还没有显著影响小分子代谢研究.

研究的目的:

利用化学语言模型发现以前未被描述的代谢物.
开发一种人工智能方法,DeepMet,用于预测和识别新型代谢物.
加速对哺乳动物代谢组的绘制和理解.

主要方法:

开发了DeepMet,一种化学语言模型,从已知的代谢物结构中学习生物合成逻辑.
利用DeepMet预测新型代谢物,然后进行潜在的化学合成以进行有针对性的发现.
集成的DeepMet与双重质谱 (MS/MS) 进行自动化代谢物在复杂组织中的发现.

主要成果:

DeepMet成功地预测了以前未被发现的代谢物的存在.
预期合成和MS/MS分析证实了预测的代谢物.
发现了几十种结构多样化的哺乳动物代谢物,显著扩大已知的代谢资料.

结论:

化学语言模型,如DeepMet,可以有效地预测和发现新的代谢物.
这种人工智能驱动的方法显著加速了哺乳动物代谢组的探索和绘制地图.
DeepMet展示了语言模型的潜力,可以彻底改变代谢研究和小分子发现.

更多相关视频

Single-throughput Complementary High-resolution Analytical Techniques for Characterizing Complex Natural Organic Matter Mixtures

Single-throughput Complementary High-resolution Analytical Techniques for Characterizing Complex Natural Organic Matter Mixtures

Published on: January 7, 2019

Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics

Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics

Published on: June 17, 2012

相关概念视频

Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

Mass Spectrum: Interpretation

Mass Spectrum: Interpretation

An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...