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相关概念视频

Diffusion01:12

Diffusion

198.9K
Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
198.9K
Molecular Models02:00

Molecular Models

40.4K
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.
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Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

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The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
4.1K

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相关实验视频

Updated: Sep 10, 2025

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
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A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

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基于指导等效扩散的目标感知3D分子生成

Qiaoyu Hu1, Changzhi Sun2, Huan He3

  • 1Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University, Shanghai, China. qyuhu@hsc.ecnu.edu.cn.

Nature communications
|August 25, 2025
PubMed
概括
此摘要是机器生成的。

DiffGui是一种新型扩散模型,通过将原子和键扩散与属性指导相结合,为药物设计生成现实的3D分子. 这种方法增强了分子结构和类似药物的特性,改善了药物发现.

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Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
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Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

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Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix
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Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix

Published on: June 12, 2015

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相关实验视频

Last Updated: Sep 10, 2025

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
12:05

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA

Published on: October 1, 2017

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Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

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Planar Gradient Diffusion System to Investigate Chemotaxis in a 3D Collagen Matrix
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Published on: June 12, 2015

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科学领域:

  • 计算化学
  • 分子建模
  • 药物发现

背景情况:

  • 目前基于结构的药物设计 (SBDD) 的分子生成模型往往产生不现实的3D分子.
  • 现有的方法在生成过程中难以实现结构可行性和结合基本的类似药物的特性.

研究的目的:

  • 介绍SBDD的E(3) -等效扩散模型.
  • 通过整合债券扩散和财产指导来解决现有模型的局限性.

主要方法:

  • DiffGui采用原子扩散和键扩散的组合来同时生成分子结构.
  • 该模型包含属性指导,将结合性亲和和类似药物的属性纳入培训和采样.
  • 使用基于结构的分子生成的目标调节.

主要成果:

  • DiffGui在产生具有高结合亲和度和合理化学结构的分子方面优于现有方法.
  • 这个模型成功地产生了具有可取药物特性的分子.
  • 废弃研究证实了债券扩散和财产指导模块的重要贡献.

结论:

  • DiffGui有效地生成了SBDD的真实和类似药物的3D分子.
  • 这种模式对新药设计和优化都很有前途.
  • 湿实验室验证证了DiffGui在药物发现管道中的实用性.