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 Shapes01:18

Molecular Shapes

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...
Molecular Models02:00

Molecular Models

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.
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...

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

Policy-Based Active Learning for Efficient Molecular Identification.

Journal of chemical information and modeling·2026
Same author

From target specificity to metabolic efficiency: Design and optimization of etomidate analogues for potential improvement in postoperative outcomes.

Acta pharmaceutica Sinica. B·2026
Same author

Multimodal Deep Learning with Routine Clinical Data for Recurrence Risk Stratification in HR<sup>+</sup>/HER2<sup>-</sup> Early Breast Cancer.

Research (Washington, D.C.)·2026
Same author

A systematic comparison of methodologies for the estimation of the serial interval.

Infectious Disease Modelling·2026
Same author

Learning With Partial and Noisy Correspondence in Graph Matching.

IEEE transactions on pattern analysis and machine intelligence·2026
Same author

Few-shot molecular property optimization <i>via</i> a domain-specialized large language model.

Chemical science·2026

相关实验视频

Updated: Jul 10, 2026

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

9.8K

MolEM:用于分子图和序列顺序的统一生成框架.

Hanwen Zhang1,2, Deng Xiong3, Xianggen Liu1,2

  • 1College of Computer Science, Sichuan University, No.24 South Section 1, Yihuan Road, Chengdu 610065, China.

Briefings in bioinformatics
|March 31, 2025
PubMed
概括
此摘要是机器生成的。

摩尔EM共同学习3D分子图和它们的序列顺序,改进药物设计. 这种新的框架产生具有高结合亲和度和现实的结构的分子,优于现有的方法.

关键词:
分子图的生成分子图的生成.顺序生成模型是一个顺序生成模型.一个顺序的顺序顺序.基于结构的药物设计.变化期望-最大化变化期望.

更多相关视频

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.5K
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K

相关实验视频

Last Updated: Jul 10, 2026

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

9.8K
Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

9.5K
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K

科学领域:

  • 计算化学是一种计算化学.
  • 药物发现 药物发现
  • 机器学习 机器学习

背景情况:

  • 基于结构的药物设计旨在为蛋白质标创建高亲和度分子.
  • 当前的顺序生成模型与分子图表排序的计算难以处理性作斗争.
  • 现有的方法使用固定的订单方案,导致由于松散的概率界限导致低于最佳的生成.

研究的目的:

  • 开发一个统一的生成框架,用于共同学习3D分子图及其序列顺序.
  • 解决分子图表生成中固定的订单方案的局限性.
  • 在药物设计中提高连接体形状的准确性和灵活性.

主要方法:

  • 提出了MolEM,这是一个统一的生成框架,用于联合3D分子图和顺序序的学习.
  • 通过使用变量期望-最大化算法,推导和最大化了可能性的紧密下界.
  • 集成的QuickVina 2用于分子对接,以优化结合姿势和连接体构造.

主要成果:

  • 在产生具有高结合亲和度的分子方面,MolEM显著优于基线模型.
  • 该框架产生具有现实的结构的分子.
  • MolEM高效地近似真边缘图形概率,并识别出化学相关的顺序.

结论:

  • 摩尔EM为基于学习的订单方案提供了一种新的方法,用于3D分子图形生成.
  • 对图形和顺序的联合学习提高了分子生成质量.
  • 这种方法通过允许更准确和更灵活的连接体形状来推进基于结构的药物设计.