MetChem

CRANMetChemMaRDI QIDQ73276FDOQ73276

Chemical Structural Similarity Analysis

Ebtesam A Abdel-Shafy, David A. MacIntyre, Silvano Piazza, Tadele Melak, Giorgia Zadra, Luiz F. Zerbini, Stefano Cacciatore

Last update: 6 July 2023

Copyright license: GNU General Public License, version 3.0, GNU General Public License, version 2.0

Software version identifier: 0.3, 0.1, 0.2, 0.4

Description

A new pipeline to explore chemical structural similarity across metabolite. It allows to classify metabolites in structurally-related modules and identify common shared functional groups. KODAMA algorithm is used to highlight structural similarity between metabolites. See Cacciatore S, Tenori L, Luchinat C, Bennett PR, MacIntyre DA. (2017) Bioinformatics <doi:10.1093/bioinformatics/btw705>, Cacciatore S, Luchinat C, Tenori L. (2014) Proc Natl Acad Sci USA <doi:10.1073/pnas.1220873111>, and Abdel-Shafy EA, Melak T, MacIntyre DA, Zadra G, Zerbini LF, Piazza S, Cacciatore S. (2023) Bioinformatics Advances <doi:10.1093/bioadv/vbad053>.

Cites work

• MetChem: a new pipeline to explore structural similarity across metabolite modules
• KODAMA: an R package for knowledge discovery and data mining
• Knowledge discovery by accuracy maximization

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