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相关概念视频

Multicompartment Models: Overview01:14

Multicompartment Models: Overview

482
Multicompartment models are mathematical constructs that depict how drugs are distributed and eliminated within the body. They segment the body into several compartments, symbolizing various physiological or anatomical areas connected through drug transfer processes such as absorption, metabolism, distribution, and elimination.
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
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Carrier-Mediated Transport01:06

Carrier-Mediated Transport

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Carrier-mediated transport is a pivotal process in drug absorption, particularly for lipid-insoluble drugs, and encompasses facilitated diffusion and active transport. Facilitated diffusion allows drugs to move along their concentration gradient without energy expenditure, while active transport utilizes ATP to drive drug movement against this gradient.
Active transport involves two types of membrane-spanning transporters: uptake and efflux. Uptake transporters are expressed in the small...
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Physiological Pharmacokinetic Models: Incorporating Hepatic Transporter-Mediated Clearance01:07

Physiological Pharmacokinetic Models: Incorporating Hepatic Transporter-Mediated Clearance

254
Drug transporters are critical in drug absorption, distribution, and excretion processes. They should be included in physiological-based pharmacokinetic (PBPK) models, which help predict human drug disposition. However, predicting this is challenging during drug development, especially when liver transport is involved. However, with a realistic representation of body transport processes, an accurate model may be possible.
A recent model describes pravastatin's hepatobiliary excretion,...
254
Physiological Pharmacokinetic Models: Blood Flow-Limited Versus Diffusion-Limited Models00:57

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

319
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...
319
Pore Transport and Ion-Pair Transport01:17

Pore Transport and Ion-Pair Transport

1.1K
Pore transport and ion-pair formation are critical mechanisms for the absorption and distribution of drugs in the body.
Pore transport, also known as convective transport, is a process where small molecules like urea, water, and sugars rapidly cross cell membranes as though there were channels or pores in the membrane. Although direct microscopic evidence is limited  but the concept of pores or channels is widely accepted based on physiological evidence. Despite the lack of direct...
1.1K
Drug Absorption Mechanism: Passive Membrane Transport01:23

Drug Absorption Mechanism: Passive Membrane Transport

6.4K
Passive transport is a method of drug absorption where small, lipid-soluble drugs can move across the cell membrane. This movement happens along the concentration gradient, which is a natural flow from higher to lower concentration areas. The speed at which the drug moves is directly related to its lipid–water partition coefficient. This means that the more a drug dissolves in lipids, the faster it diffuses or spreads throughout the body. It is important to note that most drugs are either...
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相关实验视频

Updated: Jan 10, 2026

Membrane Transport Processes Analyzed by a Highly Parallel Nanopore Chip System at Single Protein Resolution
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使用多任务学习预测透性和流量.

Philip Ivers Ohlsson1,2, Gian Marco Ghiandoni3, Susanne Winiwarter4

  • 1Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Chalmersplatsen 1, 412 96 Gothenburg, Sweden.

ACS omega
|November 24, 2025
PubMed
概括

多任务图形神经网络准确预测细胞膜透性,改善药物发现. 结合pKa和LogD等分子特征,进一步提高了透性和流出率的预测准确性.

更多相关视频

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates
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Models and Methods to Evaluate Transport of Drug Delivery Systems Across Cellular Barriers
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Models and Methods to Evaluate Transport of Drug Delivery Systems Across Cellular Barriers

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Membrane Transport Processes Analyzed by a Highly Parallel Nanopore Chip System at Single Protein Resolution
11:55

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A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates
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科学领域:

  • 计算化学计算化学
  • 药理学 药理学是指药理学的学科.
  • 机器学习 机器学习

背景情况:

  • * 细胞膜透率的in silico预测对于药物发现至关重要,影响疗效,生物可用性和药理动力学.
  • * 现有的公开数据集用于透性预测,其大小和一致性有限.
  • *Caco-2和MDCK细胞系是药物透性和流量测试的标准实验模型.

研究的目的:

  • * 调查多任务图形神经网络 (MTL) 在预测细胞膜透性终点方面的有效性.
  • *使用大型,协调的数据集对MTL模型与单任务方法进行比较.
  • * 评估分子特征对预测准确性的影响.

主要方法:

  • * 在专有数据集 (>10K化合物) 上开发和培训多任务图形神经网络.
  • *对MTL模型与单任务模型进行比较.
  • *对外部公共数据集上的模型进行评估,以评估适用性.
  • *将分子特征 (pKa,LogD) 纳入MTL模型.

主要成果:

  • * 多任务学习模型通过利用跨终点的共享信息,表现出比单任务模型更高的准确性.
  • * 增加具有分子特征的MTL模型,特别是pKa和LogD,显著提高了透率和流出率的预测准确性.
  • * 该研究提供了对比结果和指导方针,用于多任务学习中的最佳验证策略.

结论:

  • * 多任务图形神经网络提供了一种强大的方法,用于精确的形预测细胞膜透性.
  • * 整合pKa和LogD等物理化学性质可以提高这些模型的预测性能.
  • *这些发现支持使用MTL用于在药物发现管道中强大的药物透性和流量预测.