Finding Chemical Information Svetla Baykoucheva Head, White Memorial Chemistry Library University of Maryland College Park

UM Resources UM Libraries Web Page ( –Library Catalog –Research Port –Chemistry Library Web page: Web of Science SciFinder Scholar (Chemical Abstracts+MEDLINE) Google Scholar SciFinder Scholar

Chemistry Library Web Page

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: DiscoveryGate: SciFinder Scholar (can be accessed in the Chemistry Library) PubChem:

Online Resources UM Libraries Web Page ( Research Portwww.lib.umd.edu Chemistry Library Web page: Web of Science Science Direct Google Scholar SciFinder Scholar PubChem 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 Search for HPLC and “fatty acids” Time period “ ” FindIt button means UM has it

Google Scholar: FindIt

Web of Science Go to Research Port 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: ; 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

19 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 Corp 2.0 g = $ ________________ 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? Toxicity____ ________________ Benzene – Human Inhalation ________________ 5 mg/m3/5 H LCLo ________________ What is the lowest lethal inhalation dose of this compound?

20 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

21 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.

22 DiscoveryGate- Bioactivity databases xPharm World’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 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 vasodilator Methamphetamineamphetamine Chlorinatedaromatichydrocarbon

23 DiscoveryGate: Functionality Reaction QueryReaction results Substances for this reaction Data for this substance Details for this reaction Similar reactions in another database Retrosynthetic pathway

24 Find what you are looking for DiscoveryGate: 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

25 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

26 DiscoveryGate: Find Information in Other Databases Extensive indexing ensures that you don’t miss valuable information Also found in… Find similar reactions…

27 DiscoveryGate: Help is just a click away “How Do I?” Guide Quick Start Guide Web-based training Video Pop-up instructions

DiscoveryGate: Properties of substances that contain the same functional group Open DiscoveryGate: 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

Evaluate the Session Svetla Baykoucheva 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.