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Updated: May 6, 2026

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HEIDI:一个实验管理平台,可实现高通量碎片和复合物选

A Metz¹, D P Stegmann¹, E H Panepucci¹

¹Swiss Light Source, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.

Acta crystallographica. Section D, Structural biology

|April 12, 2024

概括

瑞士光源公司升级了其基于片段的药物发现软件 (FFCS),增加了一个新的HEIDI网页,用于旋转数据实验和云数据管理. 这提高了用户体验和药物发现研究的数据可访问性.

科学领域:

结构生物学是结构生物学.
生物物理学的生物物理.
计算化学是一种计算化学.

背景情况:

瑞士光源 (SLS) 支持使用快速碎片和化合物选 (FFCS) 软件基于碎片的药物发现 (FBDD).
自动数据收集可通过智能数字用户 (SDU) 软件在PXI,PXII和PXIII光线线上进行.

研究的目的:

介绍在FBDD中管理旋转数据实验的HEIDI网页.
详细说明FFCS MongoDB实例向基于云的平台的迁移.
提高SLS用户的数据可访问性,安全性和用户体验.

主要方法:

使用现代网络技术和REST API开发了HEIDI网页.
将FFCS本地MongoDB数据库迁移到一个安全的,加密的云环境.
集成HEIDI与现有的SLS软件基础设施,以实现无操作.

主要成果:

HEIDI 网页提供了一个用户友好的界面,用于样本管理和数据审查.
云迁移通过强大的REST API确保安全,加密和始终可访问的FFCS数据.
通过HEIDI REST API,可以通过程序访问数据,从而促进自动化工作流.

结论:

HEIDI 网页和基于云的 FFCS 数据管理显著改善了 SLS 的 FBDD 工作流程.
这些进步提高了用户体验,数据安全和系统可靠性.
新平台支持未来的系统扩展和药物发现研究能力.

关键词:

FFCS软件套件是一套软件套件.音 (HEIDI) 是一种声音.数据管理数据管理碎片选碎片选碎片选碎片选高通量晶体学高通量晶体学软件软件软件软件软件

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