一个关于对接数据共享的观点
Samia Aci-Sèche1, Stéphane Bourg1, Pascal Bonnet1
1Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 2, 45067, France.
Data in brief
|July 26, 2023
概括
这项研究解决了计算药物发现中透明数据共享的需求,特别是分子对接. 它提出了虚拟选的指导方针,并探讨了增强数据共享的未来前景,以造福研究界.
科学领域:
- 计算化学和药物发现
- 生物信息学和化学信息学
背景情况:
- 计算方法,特别是分子对接,是现代药物发现中标识别的组成部分.
- 分子对接研究的一个重大挑战是缺乏数据可用性和可重复性.
- 透明的数据共享对于推动药物发现研究至关重要.
研究的目的:
- 为进行强大的虚拟查实验提出指导方针和建议.
- 评估当前分子对接数据共享实践的现状.
- 探索未来的战略,以改善对接研究中的数据共享.
主要方法:
- 对分子对接和虚拟查当前实践的审查.
- 分析现有的数据共享平台和举措.
- 根据发现的差距和最佳实践制定建议.
主要成果:
- 确定了对虚拟查标准化指导方针的迫切需要.
- 突出了当前分子对接数据的可访问性和可重复性的局限性.
- 介绍了增强数据共享的潜在途径的概述.
结论:
- 实施虚拟选的明确指导方针可以提高数据质量和可重复性.
- 增强和透明的分子对接数据共享对于加速药物发现至关重要.
- 未来的努力应集中在开发和采用强大的数据共享框架上.
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