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相关概念视频

Evolutionary Relationships through Genome Comparisons02:54

Evolutionary Relationships through Genome Comparisons

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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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Updated: Jun 27, 2025

Directed Evolution Method in Saccharomyces cerevisiae: Mutant Library Creation and Screening
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超大图书馆选与罗塞塔的一个进化算法在罗塞塔.

Paul Eisenhuth, Fabian Liessmann, Rocco Moretti

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    此摘要是机器生成的。

    一个进化算法,RosettaEvolutionaryLigand (REvoLd),有效地选大量的化学图书馆用于药物发现. 这种计算方法通过探索灵活的蛋白质-连接体对接,显著提高了命中率.

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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:

    • 超大型的按需制造的化合物库为体药物发现提供数十亿种化合物.
    • 通过接受器灵活性对这些库进行详尽的选是计算上昂贵且耗时的.

    研究的目的:

    • 开发一种高效的计算方法来选大型复合库.
    • 为了应对在in-silico药物发现中计算成本的挑战,以实现灵活的蛋白质-连接体相互作用.

    主要方法:

    • 提出了一个进化算法RosettaEvolutionaryLigand (REvoLd),用于搜索组合化学空间.
    • 利用基板和基于反应的构建,制造按需库.
    • 与RosettaLigand集成的REvoLd用于蛋白质-联结体对接,考虑到完全的联结体和受体灵活性.

    主要成果:

    • REvoLd有效地探索了广大的组合图书馆搜索空间.
    • 对五个药物目标的基准测试表明,命中率有显著的改善.
    • 与随机选择相比,命中率的改善幅度从869倍到1,622倍不等.

    结论:

    • REvoLd提供了一种高效的解决方案,用于使用大型化合物库在体中发现药物.
    • 该算法有效地处理蛋白质-连接体对接,并具有完全的灵活性.
    • REvoLd可以作为Rosetta软件套件中的一个应用程序.