一个自动化的虚拟选管道的协议,包括图书馆生成和对接评估.
Pedro José Barbosa Pereira1, Jorge Ripoll-Rozada2, Sandra Macedo-Ribeiro1
1IBMC - Instituto de Biologia Molecular e Celular, Universidade do Porto, 4200-135 Porto, Portugal; i3S - Instituto de Investigação e Inovação em Saúde, Universidade do Porto, 4200-135 Porto, Portugal.
这项研究引入了一个自动化的虚拟查管道,用于基于结构的药物发现. 该协议简化了复合库生成和对接,使得计算药物发现对研究人员来说更容易获得和更有效.
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:
- 基于结构的药物发现对于识别新疗法至关重要.
- 自动化计算选管道可以加速药物发现过程.
研究的目的:
- 介绍一个自动虚拟选管道的协议.
- 为了降低基于结构的药物发现研究人员的访问障碍.
主要方法:
- 生成化合物库,包括FDA批准的药物.
- 设置计算对接参数 (接收器和网格盒).
- 执行复合库对接和排名结果.
主要成果:
- 该协议为Unix类系统提供脚本.
- 它简化了虚拟选的流程.
- 提高了经验丰富的研究人员的效率和新用户的可访问性.
结论:
- 这种自动化管道有助于基于结构的药物发现.
- 该协议提高了计算药物查的效率和可访问性.
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