Finding Chemical
Information
Svetla Baykoucheva
Head, White Memorial Chemistry Library
University of Maryland College Park
sbaykouc@umd.edu
301.405.9080
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
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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 Scholar
www.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
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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
DiscoveryGate
www.discoverygate.com
Content- What can DiscoveryGate do?
DiscoveryGate answers your research questions
Order Compounds
________________
2-5-diaminotoluene
________________
Chem Pacific Corp
2.0 g = $280.00
________________
Is this chemical
________________
How do I synthesize
this compound?
N
N
N
-
O
+
N
O
available for purchase?
What vendor can I
order it from? How
much does it cost?
What are some other
examples of this type of
reaction?
What are the
limitations of this
type of reaction?
1
O
O
What metabolites
result from this
compound? Are they
toxic?
What is the lowest
lethal inhalation dose
of this compound?
Toxicity____
________________
Benzene – Human
Inhalation
________________
5 mg/m3/5 H LCLo
________________
________________
What does the full
text say about the
hypothesis and
conclusion for this
experiment?
Content- Crossfire Databases
Search these databases with Commander and the DiscoveryGate Browser
Beilstein
Gmelin
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.
Patents
Inorganic chemistry
-2 million structures
-2 million reactions
Commander
20
Structure-searchable
reaction database for
end-users
DiscoveryGate Browser
DiscoveryGate - Chemical Sourcing
MDL 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
MDL Comprehensive Medicinal ChemistryDerived from the Drug Compendium in
Pergamon’s Comprehensive Medicinal Chemistry.
7500 bioactive compounds used or studied as
medicinal agents in humans.
N
xPharm
World’s largest Pharmacology Major Reference
Work
Agents, targets, Disorders, Principles.
N
vasodilator
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.
N
Methamphetamine
N
amphetamine
MDL Toxicity – RTECS, Gene-tox
EPA, Carcinogenesis
Information System
2
O
from
Cl
Risk
Cl
O
Chlorinated aromatic hydrocarbon
•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.
DiscoveryGate: Functionality
Reaction Query
Reaction results
Substances for
this reaction
Data for this
substance
Details for this
reaction
Retrosynthetic
pathway 23
Similar reactions in
another database
DiscoveryGate: Searchable Property Fields
Find what you are looking for
Property data not
searchable
Property data fully
searchable
Bibliographic Database
DiscoveryGate
See data of interest if you find
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relevant records
Use data of interest to find relevant
records
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
Databases
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 away
“How Do I?” Guide
Quick Start Guide
Web-based training
https://www.discoverygate.com/
Pop-up instructions
Video
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DiscoveryGate: Properties of substances that
contain the same functional group
• Open DiscoveryGate:
www.discoverygate.com
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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)
PubChem
http://pubchem.ncbi.nlm.nih.gov/
Evaluate the Session
Svetla Baykoucheva sbaykouc@umd.edu
Head, 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.