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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.1K
VSEPR Theory for Determination of Electron Pair Geometries
34.1K
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

622
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
622
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.2K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.2K
Molecular Models02:00

Molecular Models

38.0K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.0K
Local Anesthetics: Chemistry and Structure-Activity Relationship01:27

Local Anesthetics: Chemistry and Structure-Activity Relationship

4.3K
Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...
4.3K
Classification of Elements and Compounds02:54

Classification of Elements and Compounds

66.4K
Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
66.4K

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

Dural Entrapment by Facet Joint after Unilateral Biportal Endoscopic Lumbar Decompression Surgery : Incidence, Risk Factors, and Biomechanical Considerations.

Journal of Korean Neurosurgical Society·2026
Same author

Radiologic and clinical outcomes of unilateral biportal endoscopic decompression for thoracic ossification of the ligamentum flavum.

European spine journal : official publication of the European Spine Society, the European Spinal Deformity Society, and the European Section of the Cervical Spine Research Society·2026
Same author

Human Blood-Brain Tumor Barrier on a Chip to Investigate Personalized Treatment for Glioblastoma Patients.

Small (Weinheim an der Bergstrasse, Germany)·2026
Same author

CXCL6 exacerbates metabolic dysfunction-associated steatohepatitis by suppressing LPIN1-mediated fatty acid oxidation in hepatocytes.

International journal of biological sciences·2026
Same author

Learning-aided design of micropost arrays for optimizing interface stability and mass transport in organs-on-chips.

Lab on a chip·2026
Same author

Nanoplastic exposure induces mitochondrial dysfunction-driven inflammation and senescence in renal tubular epithelial cells.

Free radical biology & medicine·2026

相关实验视频

Updated: Jun 9, 2025

Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements
10:25

Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements

Published on: June 28, 2016

10.6K

预测基于化学结构的化合物的抗氧化活性,使用机器学习方法.

Jinwoo Jung1,2, Jeon-Ok Moon1, Song Ih Ahn2

  • 1Department of Pharmacy, College of Pharmacy and Research Institute for Drug Development, Pusan National University, Busan 46241, Korea.

The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology
|October 28, 2024
PubMed
概括

机器学习模型可以从分子结构中预测抗氧化剂活性,加速发现新的抗氧化剂. 随机森林和支持矢量机模型在识别强有力的抗氧化化合物方面显示出高准确性.

关键词:
抗氧化剂 抗氧化剂是一种抗氧化剂.人工智能的人工智能是人工智能.数据挖掘是一种数据挖掘.机器学习 机器学习量化结构与活动的关系.

更多相关视频

Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma
04:09

Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma

Published on: October 10, 2018

8.2K
Author Spotlight: Eco-Friendly Extraction of Bioactive Compounds Using Polyol-Based Microwave-Assisted Techniques
07:05

Author Spotlight: Eco-Friendly Extraction of Bioactive Compounds Using Polyol-Based Microwave-Assisted Techniques

Published on: August 23, 2024

1.5K

相关实验视频

Last Updated: Jun 9, 2025

Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements
10:25

Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements

Published on: June 28, 2016

10.6K
Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma
04:09

Predicting Treatment Response to Image-Guided Therapies Using Machine Learning: An Example for Trans-Arterial Treatment of Hepatocellular Carcinoma

Published on: October 10, 2018

8.2K
Author Spotlight: Eco-Friendly Extraction of Bioactive Compounds Using Polyol-Based Microwave-Assisted Techniques
07:05

Author Spotlight: Eco-Friendly Extraction of Bioactive Compounds Using Polyol-Based Microwave-Assisted Techniques

Published on: August 23, 2024

1.5K

科学领域:

  • 计算化学和化学信息学
  • 药物的发现和开发.
  • 生物化学和分子生物学.

背景情况:

  • 氧化应激与慢性疾病有关,需要有效的抗氧化剂识别.
  • 传统的抗氧化剂活性测试是耗时且资源密集的.
  • 预测建模为选潜在抗氧化剂提供了更快的替代方案.

研究的目的:

  • 评估机器学习 (ML) 算法在预测抗氧化剂活性方面的有效性.
  • 根据分子结构确定最准确的ML模型来预测基于分子结构的抗氧化特性.
  • 使用外部数据集评估开发的ML模型的通用性.

主要方法:

  • 训练了五个ML算法:支持矢量机 (SVM),物流回归 (LR),XGBoost,随机森林 (RF) 和深度神经网络 (DNN).
  • 利用了超过1900种具有实验确定抗氧化活性的化合物的数据集进行培训和验证.
  • 使用来自BATMAN数据库的天然产品数据进行外部验证.

主要成果:

  • 随机森林 (RF) 和支持矢量机 (SVM) 模型表现出卓越的性能,精度超过0.9.
  • 这些模型有效地区分了活性和非活性化合物,即使是具有高度结构相似性的化合物.
  • 外部验证证实了RF和SVM模型的强大通用性.

结论:

  • 机器学习模型,特别是RF和SVM,是预测抗氧化活性的强大工具.
  • 基于ML的方法可以显著加快新型抗氧化剂候选者的识别.
  • 这种方法有可能简化针对氧化应激的治疗干预措施的开发.