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相关概念视频

Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Additional Subnuclear Structures02:10

Additional Subnuclear Structures

The eukaryotic nucleus is a double membrane-bound organelle that contains nearly all of the cell’s genetic material in the form of chromosomes. It is rightly called the “brain” of the cell as it shoulders the responsibility of responding to various physiological processes, stress, altered metabolic conditions, and other cellular signals. 
The nucleus contains many membrane-less subnuclear organelles or nuclear bodies, such as nucleoli, Cajal bodies, speckles, paraspeckles, etc. These nuclear...
Additional Subnuclear Structures02:10

Additional Subnuclear Structures

The eukaryotic nucleus is a double membrane-bound organelle that contains nearly all of the cell’s genetic material in the form of chromosomes. It is rightly called the “brain” of the cell as it shoulders the responsibility of responding to various physiological processes, stress, altered metabolic conditions, and other cellular signals. 
The nucleus contains many membrane-less subnuclear organelles or nuclear bodies, such as nucleoli, Cajal bodies, speckles, paraspeckles, etc. These nuclear...
Cluster Sampling Method01:20

Cluster Sampling Method

Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...

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Volume Segmentation and Analysis of Biological Materials Using SuRVoS Super-region Volume Segmentation Workbench
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对GPU加速子结构搜索的开源方法

Andrew J Whitehouse1, Melchor Sanchez-Martinez1, Seyedeh Maryam Salehi1

  • 1Zifo Technologies Ltd, Office 7, 37-39 Shakespeare Street, Southport, Merseyside PR8 5AB, U.K.

Journal of chemical information and modeling
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PubMed
概括
此摘要是机器生成的。

这项研究通过使用图形处理单元加速指纹查来增强药物发现的化学子结构搜索. 优化的方法提高了分子研究数据库的效率和可扩展性.

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科学领域:

  • 药用化学 医学化学
  • 计算化学的计算化学
  • 药物发现 药物发现 药物发现

背景情况:

  • 在药物发现中,化学子结构的搜索对于识别具有特定特征的分子至关重要.
  • 现有的搜索系统面临着效率,速度和云数据迁移复杂性的挑战.
  • 需要取得进展来处理不断增长的分子数据库.

研究的目的:

  • 分析化学子结构的搜索方法.
  • 为了展示图形处理器 (GPU) 加速指纹选的优势.
  • 为了优化基层结构搜索大规模分子数据的性能.

主要方法:

  • 对化学亚结构搜索算法的全面分析.
  • 实施和评估GPU加速指纹查.
  • 在云环境中开发性能优化策略.

主要成果:

  • 在子结构搜索的速度和效率上有显著的改进.
  • 对于大型化学数据库来说,GPU加速的证明好处.
  • 为可扩展和可访问的亚结构搜索能力制定了经过验证的策略.

结论:

  • 用GPU加速的指纹查为基底结构搜索提供了实质性的进步.
  • 提出的方法提高了效率和可扩展性,这对于现代药物发现至关重要.
  • 这种方法为寻求改进分子搜索工具的科学家提供了宝贵的资源.