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- person_outline Patricia Tomasulo
Publication for ChemIDplus
Use of QSPR Modeling to Characterize In Vitro Binding of Drugs to a Gut Restricted Polymer
[…] 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 (http://chem.sis.nlm.nih.gov/chemidplus/) 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
[…] 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
[…] 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 (http://www.x-mol.com) 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?
[…] 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
[…] 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
[…] 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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