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 Discovery: Overview01:26

Drug Discovery: Overview

8.7K
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...
8.7K
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

1.0K
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...
1.0K

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

FLOWR.ROOT - A flow matching-based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction.

Nature communications·2026
Same author

FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation.

Nature computational science·2026
Same author

SangsterLogP - the largest publicly available dataset of logP values.

Scientific data·2026
Same author

2nd EUOS/SLAS joint challenge: Prediction of spectral properties of compounds.

SLAS technology·2025
Same author

Flowr.root - A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction.

ArXiv·2025
Same author

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.

Journal of chemical information and modeling·2025
Same journal

ScrambleBench: a workflow for comparative assessment of structure-based de novo generative models.

Journal of cheminformatics·2026
Same journal

Smiles-based bioactivity prediction through molecular encoder selection and data augmentation.

Journal of cheminformatics·2026
Same journal

MINERVA: a public XAI-powered platform advancing multi-target discovery in Alzheimer's disease.

Journal of cheminformatics·2026
Same journal

Multimodal feature fusion for molecular property classification.

Journal of cheminformatics·2026
Same journal

P2MAT: A machine learning (ML) driven software for Property Prediction of MATerial.

Journal of cheminformatics·2026
Same journal

Computational design of low-volatility lubricants for space using interpretable machine learning.

Journal of cheminformatics·2026
查看所有相关文章

相关实验视频

Updated: Sep 12, 2025

Author Spotlight: AI-Driven Trypanosome Species Detection from Microscopic Images
08:20

Author Spotlight: AI-Driven Trypanosome Species Detection from Microscopic Images

Published on: October 27, 2023

1.7K

对于创新药物发现的先进机器学习.

Igor V Tetko1,2, Djork-Arné Clevert3

  • 1Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum Für Gesundheit Und Umwelt (GmbH), 86764, Neuherberg, Germany. itetko@vcclab.org.

Journal of cheminformatics
|August 9, 2025
PubMed
概括
此摘要是机器生成的。

机器学习正在通过改进分子性质预测和反应预测来彻底改变药物发现. 这个特别号强调了人工智能方法的进步,为未来的自主化学实验室铺平了道路.

科学领域:

  • * 化学信息学和计算化学
  • *人工智能和机器学习应用程序
  • * 制药科学和药物开发

背景情况:

  • *"化学信息学杂志"专刊"药物发现中的人工智能"的评论.
  • *专注于新型机器学习 (ML) 开发,增强药物发现管道.
  • * 检查ML在基于结构的药物发现和属性预测中的作用.

更多相关视频

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

9.7K
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.9K

相关实验视频

Last Updated: Sep 12, 2025

Author Spotlight: AI-Driven Trypanosome Species Detection from Microscopic Images
08:20

Author Spotlight: AI-Driven Trypanosome Species Detection from Microscopic Images

Published on: October 27, 2023

1.7K
Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

9.7K
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.9K