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ChemIDplus specifications


Unique identifier OMICS_02744
Name ChemIDplus
Restrictions to use None
Community driven No
Data access Browse
User data submission Not allowed
Maintained Yes


  • person_outline Patricia Tomasulo

Publication for ChemIDplus

ChemIDplus citations


Use of QSPR Modeling to Characterize In Vitro Binding of Drugs to a Gut Restricted Polymer

Pharm Res
PMCID: 5843698
PMID: 29520505
DOI: 10.1007/s11095-018-2356-y
call_split See protocol

[…] ry Table ).The molecular structure of each drug listed was downloaded from the Division of Specialized Information Services website of the National Laboratory of Medicine ( and processed to produce an appropriate three-dimensional representation with the LigPrep 3.0 application in Schrödinger suite, accessible from the Maestro interface (QikProp; Schrödinger […]


Comparative oesophageal cancer risk assessment of hot beverage consumption (coffee, mate and tea): the margin of exposure of PAH vs very hot temperatures

BMC Cancer
PMCID: 5831222
PMID: 29490609
DOI: 10.1186/s12885-018-4060-z

[…] ure search by researchers with qualifications in food science, chemistry, toxicology, epidemiology and cancer risk assessment. Searches were carried out in the following databases: PubMed, Toxnet and ChemIDplus (U.S. National Library of Medicine, Bethesda, MD), Web of Science (Thomson Scientific, Philadelphia, PA), and IPCS/INCHEM (International Programme on Chemical Safety/Chemical Safety Informa […]


In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

PMCID: 5826228
PMID: 29515993
DOI: 10.3389/fchem.2018.00030

[…] ed in silico models for EI/EC using machine learning methods and molecular fingerprints (Wang et al., ). In the paper, more positive data were manually collected from X-Mol ( and ChemIDplus and the performance is excellent, 94.6% of overall accuracy for EI and 95.9% for EC. […]


The Food and Beverage Occurrence of Furfuryl Alcohol and Myrcene—Two Emerging Potential Human Carcinogens?

PMCID: 5606676
PMID: 29051441
DOI: 10.3390/toxics5010009

[…] Occurrence data on furfuryl alcohol and β-myrcene were searched in the following databases: PubMed, Toxnet and ChemIDplus (U.S. National Library of Medicine, Bethesda, MD, USA), Web of Science (Clarivate Analytics, Philadelphia, PA, USA), and IPCS/INCHEM (International Programme on Chemical Safety/Chemical Saf […]


In silico toxicology: computational methods for the prediction of chemical toxicity

PMCID: 4785608
PMID: 27066112
DOI: 10.1002/wcms.1240
call_split See protocol

[…] reproductive toxicity, skin sensitization, and environmental toxicity. Examples of tools implementing read‐across are The OECD QSAR Toolbox, Toxmatch, ToxTree, AMBIT, AmbitDiscovery, AIM, DSSTox, or ChemIDplus. A detailed explanation of some of these tools is available in refs. , , , , , , , . […]


An overview of the BIOASQ large scale biomedical semantic indexing and question answering competition

BMC Bioinformatics
PMCID: 4450488
PMID: 25925131
DOI: 10.1186/s12859-015-0564-6

[…] llows. Jochem Jochem [,], the Joint Chemical Dictionary, is a dictionary for the identification of small molecules and drugs in text, combining information from MESH, CHEBI, DRUGBANK, KEGG, HMDB, and CHEMIDPLUS. The included resources were chosen on the basis of free availability. They are downloadable terminology databases containing small molecules from human studies. Given the variety and the p […]


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ChemIDplus institution(s)
Information Resources and Services, Ehrman Medical Library, New York University School of Medicine, New York, NY, USA

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