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Dynamic Equilibrium

Dynamic Equilibrium

A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...

Equation of Rotational Dynamics

Equation of Rotational Dynamics

Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...

Dynamics of Circular Motion

Dynamics of Circular Motion

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Fermi Level Dynamics

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The Representativeness Heuristic

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The representative heuristic describes a biased way of thinking, in which you unintentionally stereotype someone or something. For example, you may assume that your professors spend their free time reading books and engaging in intellectual conversation, because the idea of them spending their time playing volleyball or visiting an amusement park does not fit in with your stereotypes of professors.

Dynamic Modulus of Elasticity of Concrete

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The dynamic modulus of elasticity assesses how a concrete structure deforms under impact or dynamic loads. It is typically higher than the static modulus of elasticity, measured under slow, steady loading conditions.
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相关实验视频

Updated: Feb 14, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

动态-GLEP:一种基于动态的深度学习框架,用于在代表性A类GPCR中预测配体效率.

Zhiyi Chen^1,2, Yongxin Hao^2,3, Yuhong Su⁴

¹School of Life Sciences, Nanjing University, 163 Xianlin Avenue, Nanjing 210023, China.

Briefings in bioinformatics

|February 12, 2026

概括

此摘要是机器生成的。

动态-GLEP是一种新的计算框架,通过分析分子动力学,准确地预测G蛋白合受体 (GPCR) 的药物疗效. 这种方法通过捕捉功能选择性至关重要的结构变化来增强药物发现.

关键词:

在GPCR连接剂的有效性效果.构成组合的构成组合.深度学习是一种深度学习.分子动力学分子动力学基于结构的药物设计.转移学习转移学习

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科学领域:

计算化学是一种计算化学.
药理学药理学是指药理学的学科.
结构生物学是结构生物学.

背景情况:

G蛋白结合受体 (GPCRs) 是关键的药物标,但除了结合亲和力之外,预测连接体的有效性仍然具有挑战性.
当前的计算方法往往无法捕捉影响GPCR功能选择性的结构动态.
了解连接体的疗效对于开发向治疗来说至关重要.

研究的目的:

引入Dynamic-GLEP,这是一个整合分子动力学和图形神经网络的框架,用于预测GPCR中的联体有效性.
开发一种方法,捕捉驱动功能选择性的依赖形状的相互作用.
为针对GPCRs的药物发现提供可靠和可解释的平台.

主要方法:

利用分子动力学 (MD) 来生成GPCR-连接体复合物的构造组合.
员工在等价图神经网络 (EquiScore模型) 上转移学习,以识别交互特征.
构建多形态复合体,以区分激励剂与非激励剂.

主要成果:

动态-GLEP为5-HT1A受体实现了0.74 (交叉验证) 和0.71 (FDA外部数据集) 的AUC.
基于Holo的模型在脚手架优化方面表现出色,而Apo衍生组合则表现出更好的适应性,能够更好地适应各种联结体.
观察到腺A2A受体的高性能 (AUC > 0.85),显示出强度和可转移性.

结论:

动态-GLEP提供了一个可靠和可解释的平台,用于预测A类GPCRs中的联结体疗效.
该框架有效地将构造动态集成到计算药物发现中.
动态GLEP在虚拟查,候选者优先排序和机制驱动的药物设计方面具有广泛的潜力.