KEGG LIGAND statistics

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KEGG LIGAND specifications


Unique identifier OMICS_03010
Restrictions to use None
Community driven No
Data access Browse
User data submission Not allowed
Maintained No

KEGG LIGAND citations


Prediction of enzymatic pathways by integrative pathway mapping

PMCID: 5788505
PMID: 29377793
DOI: 10.7554/eLife.31097.026

[…] metabolites using OEChem Tools () excluding metabolites with no matches to the substrate motifs. Products of these reactions are compared by RDKit Morgan fingerprints (; ) to the metabolites from the KEGG LIGAND database (; ). KEGG metabolites that have a Tanimoto coefficient above 0.75 to the products are added to the list of metabolites. This final list of metabolites contains 3650 unique ligand […]


From chromatogram to analyte to metabolite. How to pick horses for courses from the massive web resources for mass spectral plant metabolomics

PMCID: 5499862
PMID: 28520864
DOI: 10.1093/gigascience/gix037

[…] yc data. It is worth mentioning a few resources that are focused on the reactions within the pathways offering detailed curated metabolic reactions, namely BioMeta [], whose contents are based on the KEGG Ligand database with a large number of chemical structures corrected with respect to constitution and reactions’ stereochemistry being correctly balanced. BRENDA-KEGG-MetaCyc reactions (BKM-react […]


A Method for Finding Metabolic Pathways Using Atomic Group Tracking

PLoS One
PMCID: 5221824
PMID: 28068354
DOI: 10.1371/journal.pone.0168725

[…] From the KEGG LIGAND database, we obtained 5848 compound structures and 7340 reactions which have corresponding KEGG RPAIR entries. We used the SMSD tool to compute the similarity between compounds. The atomic […]


Identification of Novel Inhibitors for Tobacco Mosaic Virus Infection in Solanaceae Plants

Adv Bioinformatics
PMCID: 4628775
PMID: 26557141
DOI: 10.1155/2015/198214

[…] molecule datasets chosen for this study include KEGG and ChemBank datasets from ligand info database, which is a comprehensive collection of publicly available databases. ChemBank ligand entries and KEGG ligand entries were downloaded from Ligand Info ( in SDF format. The ChemBank subset and KEGG subset have 2344 (ligand dataset 1) and 10,005 (ligand dataset 2) entries of liga […]


Determining similarity of scientific entities in annotation datasets

PMCID: 4343076
PMID: 25725057
DOI: 10.1093/database/bau123

[…] ymes; this data are obtained from KEGG BRITE (), BRENDA (), SuperTarget () and DrugBank (). Pairs of drugs are associated with similarity computed from the chemical structures of drugs [obtained from KEGG LIGAND ()] by using SIMCOMP (). Target similarity corresponds to target sequences [obtained from KEGG GENES ()] by using a normalized Smith–Waterman score (). As with Dataset 4, this dataset is u […]


Inferring Novel Indications of Approved Drugs via a Learning Method with Local and Global Consistency

PLoS One
PMCID: 4182043
PMID: 25268268
DOI: 10.1371/journal.pone.0107100

[…] In the paper, four similarity measures were used to obtain results that are more reasonable. Chemical structure similarity. SIMCOMP is an online tool provided by the KEGG LIGAND database (, which offers a global similarity score by the ratio between the size of common sub-structures and the size of the union structures of two compounds. […]


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