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相关概念视频

Drug Discovery: Overview01:26

Drug Discovery: Overview

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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Ligand Binding Sites02:40

Ligand Binding Sites

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Protein-protein Interfaces02:04

Protein-protein Interfaces

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
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Protein Networks02:26

Protein Networks

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An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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AlzyFinder:一种机器学习驱动的平台,用于基于基的虚拟查和网络药理学.

Jessica Valero-Rojas1,2, Camilo Ramírez-Sánchez3, Laura Pacheco-Paternina1

  • 1Departamento de Farmacología, Facultad de Ciencias Biológicas, Universidad de Concepción, Concepción 4070386, Chile.

Journal of chemical information and modeling
|October 31, 2024
PubMed
概括

AlzyFinder平台通过人工智能驱动的虚拟查和网络药理学加速阿尔茨海默病 (AD) 药物发现. 这种免费的工具可以识别潜在的多目标连接体,有助于开发新的AD治疗方法.

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Avidity-based Extracellular Interaction Screening AVEXIS for the Scalable Detection of Low-affinity Extracellular Receptor-Ligand Interactions
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科学领域:

  • 计算化学和药理学计算化学和药理学
  • 生物信息学和化学信息学
  • 神经科学和药物发现

背景情况:

  • 阿尔茨海默病 (AD) 药物开发面临的挑战是由于其复杂的性质.
  • 识别有效的多目标配体对于AD疗法至关重要.
  • 现有的工具缺乏AD的综合虚拟查和网络药理学.

研究的目的:

  • 介绍AlzyFinder,这是一个免费的,基于网络的阿尔茨海默病研究平台.
  • 为了实现并行基于连接体的虚拟查和网络药理学分析.
  • 加速对AD的潜在多目标配体的识别和分析.

主要方法:

  • 开发机器学习模型 (XGBoost,Optuna) 用于基于联体的虚拟选.
  • 使用活性,非活性和诱分子与平衡准确性,精度和F1得分等指标验证模型.
  • 整合软投票整体方法,以精细分类和全面分析交互数据.

主要成果:

  • AlzyFinder成功地选了五种已知的活性化合物与关键的AD目标对抗,预测它们是真正的阳性 (>0.70概率).
  • 该平台在识别潜在的治疗化合物方面表现出高精度.
  • 网络药理学分析提供了对全身药物作用和相互作用的见解.

结论:

  • AlzyFinder是第一个开放式访问平台,结合了虚拟查和AD的网络药理学.
  • 该平台增强了药物-蛋白质和蛋白质-蛋白质相互作用的可视化和分析.
  • AlzyFinder是加速阿尔茨海默病治疗开发的宝贵资源.