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ChemBank specifications


Unique identifier OMICS_02745
Name ChemBank
Restrictions to use None
Maintained No

Publications for ChemBank

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Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

PMCID: 5817085
PMID: 29492402
DOI: 10.3389/fchem.2018.00023

[…] braries were namely; (1) Zinc, (2) SchrodingerDB, (3) TimTec, (4) PUBCHEM, (5) Not annotated NCI, (6) Marine, (7) DrugBank (Approved, Biotech, ILLICIT, Investigational, Nutraceutical, Withdrawn), (8) ChemBank, (9) Anti-HIV NCI, (10) DrugLikness NCI, (11) Asinex Ltd., and (12) ChEBI (Grotthuss et al., ; Irwin and Shoichet, ). Virtual screening was carried out in three phases: (a) Structure based vi […]


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

[…] try to summarize some of the most relevant and the structure and functionalities of the resources available.Chemspider [], PubChem [], Chemical Entities of Biological Interest (ChEBI) [], ChEMBL [], ChemBank [], HMDB [], MMCD [], and MMsINC [] are all large databases of small molecules with information such as chemical structure, molecular formula, and molecular/exact mass. Many of these database […]


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

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

[…] The small 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 (http […]


Prioritizing Therapeutics for Lung Cancer: An Integrative Meta analysis of Cancer Gene Signatures and Chemogenomic Data

PLoS Comput Biol
PMCID: 4364883
PMID: 25786242
DOI: 10.1371/journal.pcbi.1004068

[…] We used drug-target data from DrugBank [] and ChemBank [] (as provided in MANTRA []) to construct a drug-drug interaction network on the set of CMap drugs; two drugs are linked by an edge if they share one or more protein targets (). In total, 83 […]


Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer's Disorders Using Molecular Docking and Molecular Dynamics Simulation

PMCID: 4099354
PMID: 25054066
DOI: 10.1155/2014/705451
call_split See protocol

[…] armacophores to 3D models of a protein is a good choice for drug discovery process. The wide range of tetrahydrocannabinol derivatives (Δ-9-THC) in the training set allowed for the screening of large ChemBank database ( The ligands were virtually screened on the basis of Lipinski's “rule of five” that sets the criteria for dru […]


An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening

Biomed Res Int
PMCID: 4000951
PMID: 24812613
DOI: 10.1155/2014/325959

[…] we choose to consider this tool in our work.Besides the molecular docking tool, the VS strategy involves the use of ligand databases. As reviewed in [] the most important public compounds database is ChemBank [], ChemDB [], NCI Database [], PubChem [], and ZINC []. In this work we choose to use the ZINC database since it is a free database of commercially available compounds that contains over 22 […]

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ChemBank institution(s)
Chemical Biology Program and Platform, Broad Institute of Harvard and MIT, Cambridge, MA, USA

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