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相关概念视频

Genetic Screens02:46

Genetic Screens

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Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which...
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Genome comparison is one of the excellent ways to interpret the evolutionary relationships between organisms. The basic principle of genome comparison is that if two species share a common feature, it is likely encoded by the DNA sequence conserved between both species. The advent of genome sequencing technologies in the late 20th century enabled scientists to understand the concept of conservation of domains between species and helped them to deduce evolutionary relationships across diverse...
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Directed Evolution Method in Saccharomyces cerevisiae: Mutant Library Creation and Screening
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在罗塞塔 (REvoLd) 中使用进化算法对超大图书馆进行选.

Paul Eisenhuth1,2, Fabian Liessmann3, Rocco Moretti4

  • 1Institute for Drug Discovery, Leipzig University, Leipzig, Germany. eisenhuth@cs.uni-leipzig.de.

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概括
此摘要是机器生成的。

超大复合物库提供了新的药物发现潜力. 一个进化算法,RosettaEvolutionaryLigand (REvoLd),有效地搜索这些庞大的化学空间,大大提高了药物目标的命中率.

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科学领域:

  • 计算化学是一种计算化学.
  • 药物发现 药物发现
  • 生物信息学是一种生物信息学.

背景情况:

  • 超大型的按需制作 (LOD) 化合物库包含数十亿种化合物.
  • 由于接收器的灵活性,通过计算选这些库是耗时的.
  • 在体中发现药物需要对广的化学空间进行高效的探索.

研究的目的:

  • 开发一种高效的算法,用于探索超大型按需制造的化学库.
  • 为了解决大复合库的选与受体灵活性的计算成本.
  • 为了优化在广的组合化学空间中的联结蛋白对接.

主要方法:

  • 开发了RosettaEvolutionaryLigand (REvoLd),这是一个进化算法.
  • 使用了按需制作库的功能 (基板和反应).
  • 集成REvoLd与RosettaLigand,以实现完全灵活的蛋白质 - 合物对接.

主要成果:

  • REvoLd有效地搜索组合化学空间,而无需进行完整的列举.
  • 对五种药物目标的基准测试显示,与随机选择相比,命中率提高了869至1622倍.
  • 在药物发现查中表现出强大而稳定的丰富性.

结论:

  • REvoLd为探索超大化学空间提供了迄今为止最有效的算法.
  • 进化方法优化了在体中发现药物的探索.
  • REvoLd可以作为Rosetta软件套件中的一个应用程序.