Cheminformatics Subgraph Matching via GPU Compute

通过 GPU 计算进行化学信息学子图匹配

• 批准号: 2751042
• 金额: --
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2751042
• 关键词: Cheminformatics; Subgraph; Matching; via; GPU

Computing graph homomorphisms and isomorphisms is a central problem in graph theory playing a vital role in many areas of computer science. Recently there has been tremendous interest on applications of this problem on Chemistry and Cheminformatics where a molecule shape is being sought inside larger molecular structures or databases, with further applications on Medicine and Biology.Many academic and industrial solutions are published annually with a focus on performance on large graphs. This project is about developing novel algorithms for these problems using GPU computation, tailoring and applying these algorithms in Cheminformatics.

计算图同态和同构是图理论中的核心问题，在计算机科学的许多领域都起着至关重要的作用。最近，人们对该问题在化学和化学信息学上的应用引起了极大的兴趣，在较大的分子结构或数据库中寻求分子形状，并在医学和生物学上进一步应用。每年都会发布许多学术和工业解决方案，重点是绩效表现在大图上。该项目旨在使用GPU计算为这些问题开发新算法，调整和应用这些算法在化学信息方面。