ChemRICH

<p>This dataset consists of a list of the metabolites names download from https://chemrich.fiehnlab.ucdavis.edu/. HMDB IDs were retrieved from PubChem Identifier Exchange Service (https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi) and manually curated.</p>

datasets

A new pipeline to explore chemical structural similarity across metabolites. It allows the metabolite classification in structurally-related modules and identifies common shared functional groups. The 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>.

Stefano Cacciatore

MetChem

Chemical Structural Similarity Analysis

Ebtesam Abdel-Shafy

Tadele Melak

David A. MacIntyre

Giorgia Zadra

Luiz F. Zerbini

Silvano Piazza

ChemRICH function

ChemRICH Dataset — ChemRICH

ChemRICH Dataset

ChemRICH: ChemRICH Dataset

Description

Usage

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Value

Examples