LibGuides: SPPS 205: Pharmacy Informatics: Chemical/Drug Data Resources

Find Properties of your Chemical or Drug Name

Along with SciFinder, here are some other "starting place" databases to find basic information about chemical compounds: molecular weight, CAS Registry numbers and common physical property data.

ClinicalTrials.gov
Find listing of government and organization sponsored drug trials. A growing trend is the inclusion of results data - not journal articles, just data.
DrugBank
The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains 8206 drug entries including 1991 FDA-approved small molecule drugs, 207 FDA-approved biotech (protein/peptide) drugs, 93 nutraceuticals and over 6000 experimental drugs. Additionally, 4333 non-redundant protein (i.e. drug target/enzyme/transporter/carrier) sequences are linked to these drug entries. Each DrugCard entry contains more than 200 data fields with half of the information being devoted to drug/chemical data and the other half devoted to drug target or protein data.
The ChemQuery button allows users to draw (using MarvinSketch applet or a ChemSketch applet) or write (SMILES string) a chemical compound and to search DrugBank for chemicals similar or identical to the query compound. The TextQuery button supports a more sophisticated text search (partial word matches, case sensitive, misspellings, etc.) of the text portion of DrugBank.
Drugs@FDA
This section has information on the regulatory history of approved drugs. Most newer drugs contain documents that summarize the FDA’s reviews of new drug applications (NDAs). This information is not available elsewhere and contains information from unpublished studies by the manufacturer. Often links to the package insert are available. A more easily accessible database of package inserts (including older archived versions) is available at the National Library of Medicine’s DailyMed: http://dailymed.nlm.nih.gov/dailymed/about.cfm
PharmGKB
PharmGKB is a comprehensive resource that curates knowledge about the impact of genetic variation on drug response for clinicians and researchers. It is a good database to connect drug dosage to genomic phenotypes.
PubChem
PubChem, released in 2004, provides information on the biological activities of small molecules.
PubChem is organized as three linked databases within the NCBI's Entrez information retrieval system. These are PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem also provides a fast chemical structure similarity search tool. More information about using each component database may be found using the links in the homepage.

These are additional chemical property databases that may have other information.

ChemSpider
A (free) chemical structure database of over 28 million compounds. Search to find property data and spectra, with sources included.
Combined Chemical Dictionary
Core data (including derivatives) for 640K compounds, including organic compounds and natural products. Includes Dictionary of Organic Compounds, Dictionary of Natural Products, Dictionary of Drugs, and Dictionary of Inorganic and Organometallic Compounds.
Knovel
Extensive collection of searchable property data extracted from textbooks, handbooks, encyclopedias and databases. You can search by compound and property (heat capacity AND ammonium chloride). Some titles have interactive features like an equation plotter.
Merck Index
Basic property data and key literature references for 11,500 significant chemical compounds. From here, you can also link over to your compound's record in ChemSpider to find more property data.
Properties of Organic Compounds
Property data and numerical MS, UV and IR peaks for 29,000 organic compounds, with references to the handbooks where the spectra can be located. Does not include the actual spectra.
Reaxys
Structures, reactions, physical & chemical property data (w/ literature citations) for 11+ million organic and 2+ million inorganic, organometallic substances. Formerly CrossFire Beilstein and Gmelin, now a single web database. Not as strong for topic searching, but an essential complement to SciFinder for substance and reaction searching.

SNOMED CT
SNOMED CT is one of a suite of designated standards for use in U.S. Federal Government systems for the electronic exchange of clinical health information and is also a required standard in interoperability specifications of the U.S. Healthcare Information Technology Standards Panel. The clinical terminology is owned and maintained by the International Health Terminology Standards Development Organisation (IHTSDO), a not-for-profit association.

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Penny Coppernoll-Blach

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Subjects: Health Sciences, Nursing, Pharmacy & Pharmacology