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相关概念视频

Diffusion01:12

Diffusion

176.8K
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...
176.8K
Mutation, Gene Flow, and Genetic Drift01:09

Mutation, Gene Flow, and Genetic Drift

53.2K
In a population that is not at Hardy-Weinberg equilibrium, the frequency of alleles changes over time. Therefore, any deviations from the five conditions of Hardy-Weinberg equilibrium can alter the genetic variation of a given population. Conditions that change the genetic variability of a population include mutations, natural selection, non-random mating, gene flow, and genetic drift (small population size).
53.2K
Diffusion01:21

Diffusion

5.7K
Diffusion is a type of passive transport. In passive transport, a substance tends to move from an area of high concentration to an area of low concentration until the concentration is equal across the space. For example, take the diffusion of substances through the air. When someone opens a perfume bottle in a room filled with people, the perfume is at its highest concentration in the bottle and is at its lowest at the edges of the room. The perfume vapor will diffuse, or spread away, from the...
5.7K
Passive Diffusion: Overview and Kinetics01:17

Passive Diffusion: Overview and Kinetics

1.8K
Passive diffusion is a critical process that allows small lipophilic drugs to cross the cell membrane along a concentration gradient. This mechanism's efficiency depends on four primary factors: the membrane's surface area, the drug's lipid-water partition coefficient, the concentration gradient, and the membrane's thickness.
When administered orally, drugs establish a substantial concentration gradient between the gastrointestinal (GI) lumen and the bloodstream, expediting...
1.8K
Physiological Pharmacokinetic Models: Blood Flow-Limited Versus Diffusion-Limited Models00:57

Physiological Pharmacokinetic Models: Blood Flow-Limited Versus Diffusion-Limited Models

511
Physiological pharmacokinetic models, often called flow-limited or perfusion models, typically assume a swift drug distribution between tissue and venous blood, creating a rapid drug equilibrium. This premise is based on the idea that drug diffusion is extremely fast, and the cell membrane presents no barrier to drug permeation. In this scenario, where no drug binding occurs, the drug concentration in the tissue equals that of the venous blood leaving the tissue. This greatly simplifies the...
511
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models01:06

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models

335
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
335

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相关实验视频

Updated: May 6, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

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DiffMC-Gen:一种用于多条件分子生成的双排斥扩散模型.

Yuwei Yang1, Shukai Gu1, Bo Liu1

  • 1Faculty of Applied Sciences, Macao Polytechnic University, Macao, 999078, China.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|April 2, 2025
PubMed
概括
此摘要是机器生成的。

一个新的深度学习模型,DiffMC-Gen,通过同时优化多个特性,有效地设计药物分子. 这种方法增强了分子结构感知和药物设计潜力.

关键词:
深度学习是一种深度学习.扩散模型的扩散模型.药物设计 药物设计分子生成分子的产生.多目标优化多目标优化

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Image Processing Protocol for the Analysis of the Diffusion and Cluster Size of Membrane Receptors by Fluorescence Microscopy
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Image Processing Protocol for the Analysis of the Diffusion and Cluster Size of Membrane Receptors by Fluorescence Microscopy

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Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
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Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

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相关实验视频

Last Updated: May 6, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

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Image Processing Protocol for the Analysis of the Diffusion and Cluster Size of Membrane Receptors by Fluorescence Microscopy
12:15

Image Processing Protocol for the Analysis of the Diffusion and Cluster Size of Membrane Receptors by Fluorescence Microscopy

Published on: April 9, 2019

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Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
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Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

Published on: September 5, 2019

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科学领域:

  • 计算化学和化学信息学
  • 人工智能在药物发现中的作用

背景情况:

  • 设计具有特定性质的药物分子是具有挑战性的.
  • 深度学习,特别是消除扩散模型,显示出分子生成的前景.
  • 由于捕捉分子几何学的局限性,现有的方法在多属性优化方面遇到了困难.

研究的目的:

  • 开发一种新的深度学习模型,用于多条件分子生成.
  • 为了提高同时优化多种药物特性.
  • 在新药设计中改善对3D分子结构的感知.

主要方法:

  • 开发了一种集离散和连续特征的双排噪扩散模型 (DiffMC-Gen).
  • 采用了多目标优化策略,用于诸如结合亲和力,药物相似性,可合成性和毒性等属性.
  • 利用图形神经网络,能够捕获拓和几何信息.

主要成果:

  • 在2D和3D分子生成方面,DiffMC-Gen实现了最先进的新性和独特性.
  • 生成的分子表现出与现有方法相比的药物相似性和合成能力.
  • 预测的分子对LRRK2,HPK1和GLP-1受体标显示出有利的生物活性和类似药物的特性.

结论:

  • DiffMC-Gen有效地解决了多性质药物分子优化的局限性.
  • 模型感知3D结构的能力增强了分子设计.
  • 在加速药物发现方面,DiffMC-Gen显示了实践应用的巨大潜力.