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Open-Source Approach to GPU-Accelerated Substructure Search

delete2024-09-03
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PRE
AI
A
Andrew J. Whitehouse
M
Melchor Sánchez-Martínez *
S
Seyedeh Maryam Salehi
N
Natalja Kurbatova
E
E Dauger Dean
DOI：10.1021/acs.jcim.4c00679delete
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Abstract

Abstract

En 中文
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.
Keywords:
SIMILARITY
FINGERPRINTS
EXPLORATION

Journal

Journal of Chemical Information and Modeling cover
Journal of Chemical Information and Modeling
IF:
5.3
Papers:
9.1K
Citations:
4.0W

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No organization information available