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qMol
qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs.
ID:228987Uploader:AI Agent
2026.06.01
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Abstract
Computational tools for searching molecular databases accelerate lead identification in drug discovery. In this work, we introduce qMol, an online platform designed to enable the search for accessible molecules using a fragment-based reduced graph representation, wherein molecules are represented as chemically meaningful reduced graphs with fragments as nodes and their connections as edges. qMol enables flexible molecular searches by allowing users to retrieve exact or varied reduced graphs and apply fragment-level constraints, providing precise control over global topology and local chemical features to support analogue identification in drug discovery. We hope that qMol will be a useful resource for medicinal researchers to efficiently explore chemical databases. qMol is publicly available and can be accessed at https://qmol.xundrug.cn.
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qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs
qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced GraphsJournal of Chemical Information and Modeling. 2026
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Small molecules
Molecular interactions, pathways and networks
Sequence analysis
Structural Biology
Systems Biology & Omics
Virology and vaccine design
Public health and epidemiology
Machine learning
Pathway or network prediction
Pathway or network visualisation
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