Finding Chemical Information

Svetla BaykouchevaHead, White Memorial Chemistry Library

University of Maryland College Park

sbaykouc@umd.edu301.405.9080

UM Resources

• UM Libraries Web Page (www.lib.umd.edu):– Library Catalog– Research Port – Chemistry Library Web page:

www.lib.umd.edu/CHEM/chemistry.html• Web of Science• SciFinder Scholar (Chemical Abstracts+MEDLINE)• Google Scholar• SciFinder Scholar

Chemistry Library Web Page www.lib.umd.edu/CHEM/chemistry.html

Properties of Chemical Compounds

• The Merck Index• CRC Handbook of Chemistry and Physics• Lange’s Handbook of Chemistry• Perry’s Chemical Engineering Book• Dictionary of Inorganic and Organometallic Compounds• Journal of Physical and Chemical reference data (NIST)

URL: www. nist.gov/srd/jpcrd.htm• Knovel Critical Tables: www.knovel.com/knovel2/Toc.jsp?

BookID=761 • DiscoveryGate: www.discoverygate.com• SciFinder Scholar (can be accessed in the Chemistry Library)

• PubChem: http://pubchem.ncbi.nlm.nih.gov/

Online Resources

• UM Libraries Web Page (www.lib.umd.edu): Research Port

• Chemistry Library Web page: www.lib.umd.edu/CHEM/chemistry.html

• Web of Science• Science Direct • Google Scholar www.scholar.google.com• SciFinder Scholar• PubChem http://pubchem.ncbi.nlm.nih.gov • PubMed: www.ncbi.nlm.nih.gov/pubmed/

Finding Articles: SciFinder Scholar(Chemical Abstracts)

SciFinder Scholar: Chemical Abstracts online. Available on all public computers in the Chemistry Library.

SciFinder Scholar: Results Screen

SciFinder Scholar: Records

SciFinder Scholar: Finding Properties of Chemicals

SciFinder Scholar: Finding Properties of Chemicals

(Toluene)

Google Scholarwww.scholar.google.com

• Search for HPLC and “fatty acids”

• Time period “2000-2007”

• FindIt button means UM has it

Google Scholar: FindIt

Web of Science

• Go to Research Port www.lib.umd.edu • Select Database by Name: Web of Science • Select Web of Science, Select “General Search” • Type for Topic: HPLC AND “fatty acids” • Narrow down by Publication Year: 2000-2007;

Language: English• Analyze results• Analyze by Author to find an expert• Analyze: by subject category; Check the

following categories/ Click on “View records”; Click on the title of an article; check how many times articles was cited

WoS: Search by Topic HPLC/method/fatty acid*

WoS: Narrowing Down Results

WoS: Finding Experts

WoS: Reviews

DiscoveryGatewww.discoverygate.com

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Content- What can DiscoveryGate do?

DiscoveryGate answers your research questions

How do I synthesize this compound?

What are some other examples of this type of reaction?

What does the full text say about the hypothesis and conclusion for this experiment?

What are the limitations of this type of reaction?

Order Compounds________________2-5-diaminotoluene________________Chem Pacific Corp2.0 g = $280.00________________________________Is this chemical

available for purchase? What vendor can I order it from? How much does it cost?

What metabolites result from this compound? Are they toxic?

N

ON

+

O

O

O-

N

N

Toxicity____ ________________Benzene – Human Inhalation________________5 mg/m3/5 H LCLo________________________________

What is the lowest lethal inhalation dose of this compound?

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Content- Crossfire Databases

Search these databases with Commander and the DiscoveryGate Browser

Beilstein

The worlds largest collection of organic chemical information 9 million structures 9 million reactions 35 million property data 400 searchable fields of data Abstracts from 1980 on.

Gmelin

Inorganic chemistry-2 million structures-2 million reactions

Patents

Structure-searchable reaction database for end-users

Commander DiscoveryGate Browser

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DiscoveryGate - Chemical SourcingMDL Available Chemicals Directory – •400,000 compounds from 680 suppliers.• Industry standard•Identify and locate commercially available chemicals •Make side-by-side comparisons of purity, quantity, and price.• Save valuable time by accessing information from a single source. • Readily compile lists of chemicals of interest.

MDL Screening Compounds Directory-Consolidated Supplier Catalogs for High-Throughput Screening. 3 million compounds from 46 international suppliers of HTS compounds.

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DiscoveryGate- Bioactivity databases

xPharmWorld’s largest Pharmacology Major Reference Work

Agents, targets, Disorders, Principles.

•Select appropriate targets for screening of new compounds. •Predict adverse effects. •Identify experts in selected areas of research. •Retrieve information for business plans and grants. •Prepare lecture materials.

MDL Comprehensive Medicinal Chemistry-Derived from the Drug Compendium in Pergamon’s Comprehensive Medicinal Chemistry. 7500 bioactive compounds used or studied as medicinal agents in humans.

MDL Drug Data Report- 100,000 drugs launched or under development, from the patent literature, journals, meetings and congresses.

National Cancer Institute Database – 213,000 structures from 4 different NCI databases.

MDL Metabolite- Metabolic transformations from journals, compendia,NDAs.

MDL Toxicity – RTECS, Gene-tox from EPA, Carcinogenesis Risk Information System

N

N

vasodilator

NN

Methamphetamine amphetamine

O

Cl

O

Cl

Chlorinated aromatic hydrocarbon

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DiscoveryGate: FunctionalityDiscoveryGate: FunctionalityReaction Query Reaction results Substances for

this reaction

Data for this substance

Details for this reaction

Similar reactions in another database

Retrosynthetic pathway

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Find what you are looking for

DiscoveryGate: Searchable Property FieldsDiscoveryGate: Searchable Property Fields

See data of interest if you find relevant records

Use data of interest to find relevant records

DiscoveryGateBibliographic Database

Property data not searchable

Property data fully searchable

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DiscoveryGate: DiscoveryGate: View and Manipulate Information

View in: database view, properties view, or grid view

Save lists

Combine lists

Sort lists

Export as html files

Export as SD files

Export as text files

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DiscoveryGate: Find Information in Other DiscoveryGate: Find Information in Other DatabasesDatabases

Extensive indexing ensures that you don’t miss valuable information

Also found in…

Find similar reactions…

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DiscoveryGate: Help is just a click awayDiscoveryGate: Help is just a click away

“How Do I?” Guide

Quick Start Guide

Web-based training

https://www.discoverygate.com/

Video

Pop-up instructions

DiscoveryGate: Properties of substances that contain the same functional group

• Open DiscoveryGate: www.discoverygate.com

• Select Symyx Compound Index • Double-click the structure box. • Draw the structure of β-aminopyridine • Click the Done button to transfer the

structure to Database Browser. • Choose Substructure from the drop-list

of search types. • In the Field Index, click the + sign to

open the Physical Chemical folder. • Click the physical or chemical properties• Click Start Search.

Β-aminopyridine

DG: MDL Structure Drawing

DG: Substructure Searching β-aminopyridine

(Analytical/Spectral/IR and Raman Spectroscopy)

CrossFire Beilstein: Organic Chemistry

DiscoveryGate: Data Lookup

DiscoveryGate: Cholesterol

DiscoveryGate: Properties of Cholesterol

DiscoveryGate: Cholesterol Synthesis

DiscoveryGate: Reactions for Cholesterol

Integrated Databases: DiscoveryGate and PubChem

CrossFire Gmelin: Inorganic Chemistry(Potassium Iodide)

CrossFire Gmelin: (Properties of Potassium Iodide)

DG: MDL Drug Data Report(Statins/Hypolipidemic/Development Phase II)

DG: MDL Drug Data Report(Data Lookup/Activity/Hypolipidemic)

PubChemhttp://pubchem.ncbi.nlm.nih.gov/

Evaluate the Session

Svetla Baykoucheva sbaykouc@umd.eduHead, White Memorial Chemistry Library

Please answer these two questions:1. Did you find this presentation useful?2. Give examples of the three things that

you have learned and found useful during this session.

Thank you.