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

43.4K
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.
43.4K
Molecular Shapes01:18

Molecular Shapes

61.2K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
61.2K
Newman Projections02:06

Newman Projections

20.3K
Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
20.3K

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

Oridonin protects the lung against hyperoxia-induced injury in a mouse model.

Undersea & hyperbaric medicine : journal of the Undersea and Hyperbaric Medical Society, Inc·2017
Same author

Sarcomatoid Renal Cell Carcinoma Has a Distinct Molecular Pathogenesis, Driver Mutation Profile, and Transcriptional Landscape.

Clinical cancer research : an official journal of the American Association for Cancer Research·2017
Same author

Cell type-selective imaging and profiling of newly synthesized proteomes by using puromycin analogues.

Chemical communications (Cambridge, England)·2017
Same author

A cheat sheet to navigate the complex maze of pharmaceutical exclusivities in Europe.

Pharmaceutical patent analyst·2017
Same author

Hydroxamic Acids as Chemoselective (ortho-Amino)arylation Reagents via Sigmatropic Rearrangement.

Angewandte Chemie (International ed. in English)·2017
Same author

Nerve Growth Factor Is Associated With Sexual Pain in Women With Endometriosis.

Reproductive sciences (Thousand Oaks, Calif.)·2017
Same journal

Algorithm-hardware co-design of neuromorphic networks with dual memory pathways.

Nature machine intelligence·2026
Same journal

Plagiarism in the Age of Generative Artificial Intelligence: The advent of generative artificial intelligence (GenAI) tools is challenging the scientific community's understanding of the meaning and significance of plagiarism. A new definition of research misconduct is needed that specifically addresses the use of GenAI writing tools.

Nature machine intelligence·2026
Same journal

Platonic representation of foundation machine learning interatomic potentials.

Nature machine intelligence·2026
Same journal

Immunotherapy drug target identification using machine learning and patient-derived tumour explant validation.

Nature machine intelligence·2026
Same journal

A generative artificial intelligence approach for peptide antibiotic optimization.

Nature machine intelligence·2026
Same journal

LLMs displaying less cognitive bias are not necessarily better decision makers.

Nature machine intelligence·2026
查看所有相关文章

相关实验视频

Updated: Jan 11, 2026

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

10.8K

使用形状条件扩散模型与指导生成3D结合分子.

Ziqi Chen1, Bo Peng1, Tianhua Zhai2

  • 1Computer Science and Engineering, The Ohio State University, Columbus, OH 43210.

Nature machine intelligence
|November 19, 2025
PubMed
概括
此摘要是机器生成的。

一种新的生成人工智能 (genAI) 方法DiffSMol通过设计新的3D分子来加速药物开发. 这种人工智能工具在生成具有所需形状和结合亲和力的分子方面表现出卓越的性能.

更多相关视频

3D Printing of Biomolecular Models for Research and Pedagogy
09:17

3D Printing of Biomolecular Models for Research and Pedagogy

Published on: March 13, 2017

24.9K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.9K

相关实验视频

Last Updated: Jan 11, 2026

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

10.8K
3D Printing of Biomolecular Models for Research and Pedagogy
09:17

3D Printing of Biomolecular Models for Research and Pedagogy

Published on: March 13, 2017

24.9K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.9K

科学领域:

  • 计算化学是一种计算化学.
  • 人工智能在药物发现中的作用
  • 分子建模分子建模

背景情况:

  • 药物开发是一个漫长而昂贵的过程.
  • 生成型人工智能 (genAI) 为简化药物发现提供了潜在的解决方案.
  • 需要新的方法来产生具有最佳药物候选物的特定性质的分子.

研究的目的:

  • 开发一种新的 genAI 方法 DiffSMol,以促进药物开发.
  • 根据已知的连接体形状和蛋白质口袋信息生成3D结合分子.
  • 提高识别有前途的候选药物的效率和成功率.

主要方法:

  • 开发了DiffSMol,一种使用扩散模型和预训练的形状嵌入的genAI方法.
  • 采用代形状指导来完善生成的3D分子结构.
  • 集成的蛋白质口袋信息,用于指导分子生成,以达到最佳的结合亲和度.
  • 对基准数据集的评估性能与最先进的方法对比.

主要成果:

  • 使用形状指导的DiffSMol在生成类似于连接体形状的分子方面取得了61.4%的成功率,显著优于基线 (11.2%).
  • 与最佳基线相比,DiffSMol与口袋指导的结合亲和度提高了13.2%.
  • 将形状和口袋指导结合在一起,进一步提高了约束亲和度17.7%.
  • 在案例研究中,产生的分子表现出有利的物理化学和药物动力学特性.

结论:

  • DiffSMol在生成具有所需形状和亲和性的3D结合分子方面表现出卓越的性能.
  • 该方法显示了加速药物发现和开发有前途的候选药物的巨大潜力.
  • DiffSMol为计算化学和人工智能驱动的药物开发提供了一个强大的工具.