生物ProtIS:简化蛋白质 - 配体相互作用管道用于基因组和转录基因组探索中的分析
Graziela Sória Virgens1, Júlia Oliveira1, Maria Izadora Oliveira Cardoso1
1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André, São Paulo, Brazil.
Journal of molecular graphics & modelling
|February 3, 2024
概括
我们开发了BioProtIS,这是一个自动化管道,用于在基因组和转录基因尺度上分析蛋白质-配体相互作用. 该工具使用集成计算方法简化药物发现和生物产品识别.
科学领域:
- 计算生物学 计算生物学
- 药物发现 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:
- 蛋白质-配体相互作用对于理解生物过程和识别生物产品至关重要.
- 在后基因组时代,高通量计算查对于具有成本效益和效率的药物和生物产品发现至关重要.
- 现有的管道往往缺乏自动化,无集成和充分利用开源工具进行虚拟选.
研究的目的:
- 引入一个创新的反向虚拟选 (IVS) 管道,名为BioProtIS,用于自动化和简化蛋白质 - 连接体相互作用分析.
- 整合分子动力学和对接分析,以获得能量有利和稳定的蛋白质构造.
- 为了促进基因组和转录基因组尺度的高通量计算选.
主要方法:
- 开发了BioProtIS管道,集成了诸如Modeller,AlphaFold,Gromacs,FPOCKET和AutoDock Vina等工具.
- 采用分子动力学和对接分析来评估蛋白质-配体相互作用.
- 通过使用Cereus jamacaru和Apisoma lineatum的转录组以及Homo sapiens基因组测试了管道.
主要成果:
- 生物ProtIS管道成功地自动化和集成虚拟选过程.
- 多种工具的整合通过最大限度地减少偏差,提高了联体蛋白相互作用分析的准确性.
- 该管道能够同时评估多个基板,并支持各种测试场景,如盲目对接和特定地点的准.
结论:
- 生物ProtIS弥合了对大规模生物数据的高效,自动化的虚拟选管道的差距.
- 管道的模块化设计允许定制和未来集成各种对接算法.
- BioProtIS提供了一种多功能,免费和开源的解决方案,用于推进药物发现和生物产品识别.
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