LigandBox specifications


Unique identifier OMICS_18507
Name LigandBox
Alternative name LIGANDs Data Base Open and eXtensible
Restrictions to use None
Community driven No
Data access File download, Browse
User data submission Not allowed
Maintained Yes


  • person_outline Takeshi Kawabata

Publication for LIGANDs Data Base Open and eXtensible

LigandBox citations


Mordred: a molecular descriptor calculator

J Cheminform
PMCID: 5801138
PMID: 29411163
DOI: 10.1186/s13321-018-0258-y

[…] e performed on an Intel® Core™ i7-5930 K CPU, DDR4-2133 (quad channel) 64 GB memory machine. We used entries from the KEGG-drug database [] as the benchmark target. We obtained 3D structures from the LigandBox database []. Compounds in the dataset were converted from Tripos mol2 format to MDL mol format using Open Babel. Then, the compounds were split with respect to the number of atoms using RDKi […]


GraphSAW: A web based system for graphical analysis of drug interactions and side effects using pharmaceutical and molecular data

BMC Med Inform Decis Mak
PMCID: 4350865
PMID: 25881043
DOI: 10.1186/s12911-015-0139-5

[…] ctions and side effects were assigned to drugs of all databases. Information about metabolic pathways was obtained from KEGG, which already integrates substances from DrugBank [], PubChem [], CAS [], LigandBox [], and NIKKAJI []. DrugBank identifiers were used for the mapping and merging of these data sources.All databases were integrated by implementing SAX e -Parser in Java and the bio data ware […]

LigandBox institution(s)
Institute for Protein Research, Osaka University, Osaka, Japan; Fujitsu Kyushu R&D Center, Life Science Systems Departement, Fujitsu Kyushu Systems Limited, Fukuoka, Japan; Molecular Profiling Research Center for Drug Discovery (molprof), AIST, Tokyo, Japan
LigandBox funding source(s)
Supported by the New Energy and Industrial Technology Development Organization (NEDO) in Japan.

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