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相关概念视频

Archival Research01:40

Archival Research

Some researchers gain access to large amounts of data without interacting with a single research participant. Instead, they use existing records to answer various research questions. This type of research approach is known as archival research. Archival research relies on looking at past records or data sets to look for interesting patterns or relationships. For example, a researcher might access the academic records of all individuals who enrolled in college within the past ten years and...
Imaging Biological Samples with Optical Microscopy01:18

Imaging Biological Samples with Optical Microscopy

Optical microscopy uses optic principles to provide detailed images of samples. Antonie van Leeuwenhoek designed the first compound optical microscope in the 17th century to visualize blood cells, bacteria, and yeast cells. In 1830, Joseph Jackson Lister created an essentially modern light microscope. The 20th century saw the development of microscopes with enhanced magnification and resolution.
In optical microscopy, the specimen to be viewed is placed on a glass slide and clipped on the stage...
Scanning Electron Microscopy01:07

Scanning Electron Microscopy

A scanning electron microscope (SEM) is used to study the surface features of a sample by using an electron beam that scans the sample surface in a two-dimensional manner. Typically, areas between ~1 centimeter to 5 micrometers in width can be imaged. SEM can be used to image bacteria, viruses, tissues as well as larger samples like insects. Conventional SEM gives a magnification ranging from 20X to 30,000X and spatial resolution of 50 to 100 nanometers.
Fundamental Principles
Accelerated...
Sample Handling01:02

Sample Handling

Transportation of samples from the collection point to the laboratory, as well as storage and preservation techniques, are crucial for maintaining sample integrity and ensuring accurate and reliable test results.
Samples should be transported carefully from collection points to the laboratory. They should be properly sealed and clearly labeled to prevent cross-contamination. To preserve the sample integrity, optimal temperature conditions during transport are essential. This could involve using...
Microbial Classification System01:24

Microbial Classification System

Classification is the process of organizing organisms into hierarchically inclusive groups based on their phenotypic similarities or evolutionary relationships. A species comprises one or more strains, and closely related species are grouped into genera. Genera are further classified into families, families into orders, orders into classes, and so forth, up to the domain level, which is the broadest taxonomic rank derived from a combination of phenotypic and genotypic data.The nomenclature of...
Methods of Classification and Identification01:28

Methods of Classification and Identification

Bacterial identification relies on a diverse array of techniques to classify and understand microorganisms, each tailored to uncover specific characteristics. Traditional morphological approaches, while still valuable, are limited for closely related or structurally simple organisms. Modern methods integrate biochemical, serological, genetic, and advanced molecular tools to achieve greater accuracy.Morphological and Biochemical TechniquesMorphological characteristics, such as cell shape and...

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相关实验视频

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Large-Scale Screens of Metagenomic Libraries
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Large-Scale Screens of Metagenomic Libraries

Published on: May 28, 2007

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识别来自大型图书馆对接的文物

Yujin Wu1, Fangyu Liu1, Isabella Glenn1

  • 1Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States.

Journal of medicinal chemistry
|September 10, 2024
PubMed
概括
此摘要是机器生成的。

大规模的分子对接可以识别潜在的候选药物,但也会产生错误的阳性结果. 使用直角方法进行恢复有效地过这些工件,提高药物发现中的命中准确性.

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科学领域:

  • 计算化学的计算化学
  • 药物发现 药物发现 药物发现
  • 分子建模分子建模

背景情况:

  • 大规模的分子对接对于识别毒品线索至关重要.
  • 越来越多的化学库增加了对接结果中得分函数文物存在的风险.
  • 这些文物可以导致错误的阳性,阻碍药物发现效率.

研究的目的:

  • 开发和验证一种用于识别和降低对接工件优先级的方法.
  • 为了提高从大规模虚拟选中生成的命中清单的准确性.
  • 提高合成和测试潜在候选药物的成功率.

主要方法:

  • 使用直角计算方法恢复排名最高的对接分子.
  • 使用隐式溶剂模型和绝对结合的自由能量扰动作为交叉波器.
  • 九个目标的回顾性验证和针对AmpCβ-lactamase的前性测试.

主要成果:

  • 在回顾性研究中,rescoring方法成功地降低了高级非结合物的优先级.
  • 对AmpCβ-lactamase的前性测试表明,预测的"作弊者"缺乏抑制活性.
  • 通过该方法确定了57%的可信抑制剂,证明了AmpC抑制.

结论:

  • 使用直角方法进行恢复是一种有效的策略,可以过出对接器件.
  • 这种方法可以显著提高在大规模虚拟选中杀伤名单的质量.
  • 该方法有望得到更广泛的应用,因为化学图书馆继续扩大.