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相关概念视频

Ligand Binding Sites02:40

Ligand Binding Sites

12.8K
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...
12.8K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

12.9K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
12.9K
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

4.8K
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...
4.8K

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相关实验视频

Updated: Jun 29, 2025

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode

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FaissMolLib:一种高效且易于部署的工具,用于基于联体的虚拟查.

Haihan Liu1, Peiying Chen1, Baichun Hu1

  • 1Key Laboratory of Structure-Based Drug Design &Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.

Computational biology and chemistry
|April 6, 2024
PubMed
概括

FaissMolLib是一个新的开源工具,用于虚拟选,使用Faiss算法快速搜索大型复合数据库. 它通过有效地识别类似分子,显著加快药物发现速度.

关键词:
数据库数据库数据库是一个数据库.药物设计 药物设计分子指纹的分子指纹.虚拟选是一个虚拟的选.

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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

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相关实验视频

Last Updated: Jun 29, 2025

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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode

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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
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科学领域:

  • 计算化学是一种计算化学.
  • 化学信息学 化学信息学
  • 药物发现 药物发现

背景情况:

  • 分子相似性和指纹对药物设计,目标预测和ADMET预测至关重要.
  • 现有的挑战包括缺乏全面的开源分子指纹数据库和高效的虚拟查搜索方法.

研究的目的:

  • 推出FaissMolLib,一个开源的虚拟选工具,旨在克服当前的局限性.
  • 为虚拟选和复合数据库创建提供高效,易于部署的解决方案.

主要方法:

  • 在FaissMolLib中,从ChEMBL和ZINC数据库中整合了280万种化合物.
  • 它使用高效的Faiss搜索算法进行分子相似性搜索.
  • 性能与Tanimoto算法进行了比较.

主要成果:

  • 与Tanimoto算法相比,FaissMolLib在识别相似分子方面表现出卓越的性能.
  • 费斯算法导致更紧密的聚类和更低的分子性质差异.
  • 在0.05秒内,FaissMolLib选了280万种化合物,比传统方法快得多.

结论:

  • FaissMolLib提供了一种高效的,可部署在笔记本电脑上的解决方案,用于虚拟选和构建独特的复合数据库.
  • 这种工具有可能加速药物发现并增强化学数据分析.
  • "FaissMolLib"是免费使用的,促进开放科学和可访问性.