Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Drug Biotransformation: Overview01:28

Drug Biotransformation: Overview

2.4K
Biotransformation, also known as drug metabolism, is a vital physiological process that chemically alters drugs, facilitating their elimination from the body and terminating their action. This process involves two main phases: phase I and phase II reactions. Phase I reactions, including oxidation, reduction, and hydrolysis, introduce or unmask polar functional groups on the drug molecule, thereby increasing its water solubility. By enhancing water solubility, the drug becomes more hydrophilic...
2.4K
Drug Biotransformation: Overview01:16

Drug Biotransformation: Overview

3.6K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
3.6K
Drug Metabolism: Phase II Reactions01:14

Drug Metabolism: Phase II Reactions

4.9K
Phase II reactions are essential for the detoxification and elimination of drugs from the body. These reactions involve the conjugation of parent drugs or their phase I metabolites with endogenous molecules, resulting in more hydrophilic drug conjugates. The primary conjugation reactions in this phase are sulfation and glucuronidation. Both sulfation and glucuronidation typically produce biologically inactive metabolites. However, in some cases involving prodrugs, active metabolites may be...
4.9K
Drug Metabolism: Phase I Reactions01:17

Drug Metabolism: Phase I Reactions

4.6K
A phase I reaction is a biochemical process that introduces a functionally reactive polar group to a substance. This transformation predominantly occurs in the liver, facilitated by the cytochrome P450 system of hemoproteins situated in the lipophilic endoplasmic reticulum of cells. The metabolite generated through this process can have varying polarities. If it is sufficiently polar, it can be easily excreted in the urine due to its water compatibility. However, if the metabolite is nonpolar,...
4.6K
Drug Discovery: Overview01:26

Drug Discovery: Overview

11.0K
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...
11.0K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Computational Identification of Active Drug Metabolites for Human Protein Targets.

Molecular pharmaceutics·2026
Same author

CRUSH-Cleavage Rules Using SMIRKS Heuristics: an enhanced molecular fragmentation algorithm.

Journal of cheminformatics·2026
Same author

Developing Predictive Models by Sharing Predictions - An Investigation of a Federated Learning Approach for ADMET Predictions.

Journal of medicinal chemistry·2026
Same author

Assays for Measuring the Cell Permeability of Proteolysis-Targeting Chimeras (PROTACs): Performance, Correlations, Applicability and Recommendations.

Molecular pharmaceutics·2026
Same author

Meeting report of the 6th European Biotransformation Workshop.

Xenobiotica; the fate of foreign compounds in biological systems·2026
Same author

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry.

Journal of chemical theory and computation·2026

相关实验视频

Updated: Jan 14, 2026

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis
07:11

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis

Published on: November 10, 2023

3.2K

药物发现中的代谢物识别数据,第二部分:代谢部位的注释,分析和探索用于机器学习.

Ya Chen1,2, Susanne Winiwarter3, Roxane Axel Jacob1,4

  • 1Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

Molecular pharmaceutics
|October 21, 2025
PubMed
概括

预测代谢部位 (SoM) 对于药物设计至关重要. 这项研究引入了一种新方法来注释SoM数据,改善机器学习预测并发布有价值的公共数据.

关键词:
数据分析数据分析数据分析数据注释数据注释数据集是一组数据集.药物代谢 药物代谢代谢场所 (SoM) 的位置.异生生物代谢的新陈代谢

更多相关视频

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
05:35

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome

Published on: September 20, 2022

4.2K
Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
07:34

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

13.3K

相关实验视频

Last Updated: Jan 14, 2026

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis
07:11

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis

Published on: November 10, 2023

3.2K
An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
05:35

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome

Published on: September 20, 2022

4.2K
Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
07:34

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

13.3K

科学领域:

  • 药物的发现和开发.
  • 药品化学 药品化学 是一个
  • 药理动力学 药理动力学

背景情况:

  • 准确预测代谢部位 (SoM) 对于设计安全有效的小分子至关重要.
  • 标注SoM数据的有限可用性阻碍了数据驱动预测方法的进展,包括机器学习.
  • 现有的SoM数据集往往缺乏全面的表征,并且无法充分考虑实验数据的不确定性.

研究的目的:

  • 从人类肝细胞测定中全面描述SoM数据.
  • 开发和验证一个新的SoM注释策略,该策略包含实验不确定性.
  • 使用新生成和分析的新陈代谢数据,提高SoM预测模型的准确性.

主要方法:

  • 从人类肝细胞测定中获取和描述SoM数据.
  • 开发一个新的SoM注释策略来解决数据不确定性.
  • 对SoM注释的透分析,以了解数据的复杂性.
  • 评估新数据对SoM预测模型性能的影响.

主要成果:

  • 一个大量的SoM注释数据集被生成和特征.
  • 新的注释策略有效地处理实验代谢数据中的不确定性.
  • 积分析揭示了解释新陈代谢数据的复杂性.
  • 新获得的数据显著提高了SoM预测模型的性能.

结论:

  • 开发的SoM注释策略提高了用于计算建模的新陈代谢数据的可靠性.
  • 这个全面的SoM数据集的公开发布将加速基于机器学习的代谢预测的进步.
  • 这项工作为药物发现研究人员提供了宝贵的资源,旨在优化小分子特性.