Treffer: qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs.
Title:
qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs.
Authors:
Zhou W; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Ke D; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Zhang Z; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Jin C; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Wu Y; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Pan X; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Wang X; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Xiao X; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China., Zhang K; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China., Ji C; State Key Laboratory of Petroleum Molecular and Process Engineering, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry and Chemical Processes, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China.
Source:
Journal of chemical information and modeling [J Chem Inf Model] 2026 Jan 12; Vol. 66 (1), pp. 7-15. Date of Electronic Publication: 2025 Dec 18.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Imprint Name(s):
Original Publication: Washington, D.C. : American Chemical Society, c2005-
MeSH Terms:
Entry Date(s):
Date Created: 20251219 Date Completed: 20260112 Latest Revision: 20260112
Update Code:
20260112
DOI:
10.1021/acs.jcim.5c02195
PMID:
41413949
Database:
MEDLINE
Weitere Informationen
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.