Open-Source Approach to GPU-Accelerated Substructure Search,Journal of Chemical Information and Modeling

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Open-Source Approach to GPU-Accelerated Substructure Search
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2024-09-03 , DOI: 10.1021/acs.jcim.4c00679
Andrew J Whitehouse ₁ , Melchor Sanchez-Martinez ₁ , Seyedeh Maryam Salehi ₁ , Natalja Kurbatova ₁ , Euan Dean ₁

Affiliation

Chemical substructure search is a critical task in medicinal chemistry and small-molecule drug discovery, enabling the retrieval of molecules from databases based on specific chemical features. While systems exist for this purpose, the challenge of efficient and swift searching persists, particularly as data storage migrates to the cloud, introducing new complexities. This study provides a comprehensive analysis of chemical substructure searches, showcasing the benefits of graphics processing unit-accelerated fingerprint screening. The research highlights strategies for optimizing performance, making significant advancements in substructure searching, a pivotal aspect of drug discovery and molecular research. The accessible and scalable nature of the proposed approach makes it a valuable resource for scientists aiming to enhance their substructure search capabilities.

中文翻译：

GPU 加速子结构搜索的开源方法

化学子结构搜索是药物化学和小分子药物发现中的一项关键任务，可以根据特定的化学特征从数据库中检索分子。虽然为此目的而存在系统，但高效和快速搜索的挑战仍然存在，特别是当数据存储迁移到云时，引入了新的复杂性。这项研究提供了化学子结构搜索的全面分析，展示了图形处理单元加速指纹筛选的好处。该研究强调了优化性能的策略，在子结构搜索方面取得了重大进展，子结构搜索是药物发现和分子研究的关键方面。该方法的可访问性和可扩展性使其成为科学家提高子结构搜索能力的宝贵资源。

更新日期：2024-09-03

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