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

Molecular Models02:00

Molecular Models

38.6K
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.
38.6K
Drug Discovery: Overview01:26

Drug Discovery: Overview

8.1K
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...
8.1K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.5K
VSEPR Theory for Determination of Electron Pair Geometries
34.5K
Applications of Molecular Taxonomy01:20

Applications of Molecular Taxonomy

41
Molecular taxonomy has revolutionized the understanding and classification of bacteria, providing precise insights into their diversity, evolutionary relationships, and ecological roles. By utilizing molecular techniques such as DNA sequencing and fingerprinting, researchers have made significant strides in various fields related to bacterial studies.Resolving Taxonomic AmbiguitiesMolecular taxonomy has been instrumental in distinguishing closely related bacterial species initially thought to...
41
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.5K
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,...
8.5K
Modern Molecular Taxonomy01:29

Modern Molecular Taxonomy

52
Advancements in molecular biology have revolutionized the identification and characterization of bacteria, with multiple methods leveraging DNA sequencing for enhanced precision. As sequencing technologies improve and costs decline, these approaches are increasingly used in clinical, environmental, and evolutionary studies.Multilocus Sequence Typing (MLST) examines several housekeeping genes, essential chromosomal genes encoding cellular functions, to distinguish strains. Approximately...
52

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

Pressure point: blood flow restriction exercise and the pain paradox in musculoskeletal injury and persistent pain populations-a narrative review.

Frontiers in pain research (Lausanne, Switzerland)·2026
Same author

Laterality and Sidedness in Orofacial Clefts: Definitions and a Framework for Future Research.

The Cleft palate-craniofacial journal : official publication of the American Cleft Palate-Craniofacial Association·2026
Same author

Patient-reported symptom tracking and intervention in real time after pancreatic surgery: A quality improvement project.

Surgery·2026
Same author

Dysfibrinogenemia in Pregnancy: A Case Series Highlighting Diagnostic Challenges and Multidisciplinary Management.

Cureus·2026
Same author

Correction: Dysfibrinogenemia in Pregnancy: A Case Series Highlighting Diagnostic Challenges and Multidisciplinary Management.

Cureus·2026
Same author

Practical considerations in the management of patients with atrial fibrillation/flutter and hematologic malignancies.

Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners·2026
Same journal

Advancing Biochemical Molecule Registration, Representation and Search for New Drug Modalities.

Journal of chemical information and modeling·2026
Same journal

A Unified Molecular Graph and Protein Language Model Framework for Predicting Human Drug-Hormone Receptor Interactions with Structure-Aware Validation.

Journal of chemical information and modeling·2026
Same journal

Intricate Role of Cholesterol in Membrane Fusion.

Journal of chemical information and modeling·2026
Same journal

tmGNN-XAI: An Explainable Graph Neural Network Tool for Predicting Electronic Properties of Transition Metal Complexes from SMILES.

Journal of chemical information and modeling·2026
Same journal

QSAR in the Browser: An Interactive Cheminformatics Web Application.

Journal of chemical information and modeling·2026
Same journal

FoldDoF: Utilizing the Primary Degrees of Freedom of Protein Backbone for Geometric Modeling and Generation.

Journal of chemical information and modeling·2026
查看所有相关文章

相关实验视频

Updated: Jul 22, 2025

Predictive Immune Modeling of Solid Tumors
08:50

Predictive Immune Modeling of Solid Tumors

Published on: February 25, 2020

7.0K

PREFER:用于分子发现的新预测建模框架.

Jessica Lanini1, Gianluca Santarossa1, Finton Sirockin1

  • 1Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4002 Basel, Switzerland.

Journal of chemical information and modeling
|July 24, 2023
PubMed
概括
此摘要是机器生成的。

我们开发了PREFER,这是一个用于化学信息学机器学习的Python框架. PREFER允许对分子表示和模型进行可靠的比较,以加速药物发现.

更多相关视频

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

347
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K

相关实验视频

Last Updated: Jul 22, 2025

Predictive Immune Modeling of Solid Tumors
08:50

Predictive Immune Modeling of Solid Tumors

Published on: February 25, 2020

7.0K
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

347
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

1.3K

科学领域:

  • 化学信息学 化学信息学
  • 计算化学计算化学
  • 机器学习 机器学习

背景情况:

  • 在化学信息学中,机器学习和深度学习对于预测分子性质和优先考虑化合物至关重要.
  • 由于不同的框架和设置,评估和比较不同的机器学习模型和分子表示具有挑战性.

研究的目的:

  • 引入预测建模FramEwoRk用于分子发现 (PREFER),一个基于Python的框架.
  • 为了促进各种分子表示和机器学习模型的比较.
  • 解决化学信息学中可重复和可比的评估需求.

主要方法:

  • 使用Python (3.7.7) 和AutoSklearn (0.14.7) 开发了PREFER.
  • 设计的PREFER允许在不同的分子表示和机器学习模型之间进行直接比较.
  • 在各种公共和内部数据集上测试了框架性能.

主要成果:

  • 证明了框架能够比较表示-模型组合的能力.
  • 展示了各种数据集的示例用例和结果.
  • 提供了关于将PREFER应用于小数据集的见解.

结论:

  • 在分子发现中,PREFER提供了一种标准化的方法来评估机器学习模型.
  • 该框架提高了化学信息学研究的可复制性和可比性.
  • PREFER在GitHub上免费提供,促进开放科学和协作.