Finding Chemical Information Svetla Baykoucheva Head White Memorial

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 • Sci. Finder Scholar (Chemical Abstracts+MEDLINE) • Google Scholar • Sci. Finder 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/knovel 2/Toc. jsp? Book. ID=761 Discovery. Gate: www. discoverygate. com Sci. Finder Scholar (can be accessed in the Chemistry Library) Pub. Chem: 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 • Sci. Finder Scholar • Pub. Chem http: //pubchem. ncbi. nlm. nih. gov • Pub. Med: www. ncbi. nlm. nih. gov/pubmed/

Finding Articles: Sci. Finder Scholar (Chemical Abstracts) Sci. Finder Scholar: Chemical Abstracts online. Available on all public computers in the Chemistry Library.

Sci. Finder Scholar: Results Screen

Sci. Finder Scholar: Records

Sci. Finder Scholar: Finding Properties of Chemicals

Sci. Finder Scholar: Finding Properties of Chemicals (Toluene)

Google Scholar www. scholar. google. com • Search for HPLC and “fatty acids” • Time period “ 2000 -2007” • Find. It button means UM has it

Google Scholar: Find. It

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

Wo. S: Search by Topic HPLC/method/fatty acid*

Wo. S: Narrowing Down Results

Wo. S: Finding Experts

Wo. S: Reviews

Discovery. Gate www. discoverygate. com

Content- What can Discovery. Gate do? Discovery. Gate 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? available for purchase? What vendor can I order it from? How much What is the lowest does it cost? lethal inhalation dose of this compound? What are some other examples of this type of reaction? 1 9 What metabolites result from this compound? Are they toxic? What are the limitations of this type of reaction? Toxicity________ Benzene – Human Inhalation ________ 5 mg/m 3/5 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 Discovery. Gate 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 Discovery. Gate Browser

Discovery. Gate - 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. 21

Discovery. Gate- Bioactivity databases 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. 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. Methamphetamine 2 2 amphetamine MDL Toxicity – RTECS, Gene-tox from EPA, Carcinogenesis Risk Information System Chlorinated aromatic hydrocarbon x. Pharm 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.

Discovery. Gate: 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

Discovery. Gate: Searchable Property Fields Find what you are looking for Property data not searchable Property data fully searchable Bibliographic Database Discovery. Gate See data of interest if you find 24 relevant records Use data of interest to find relevant records

Discovery. Gate: 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 2 5 Export as text files

Discovery. Gate: Find Information in Other Databases Extensive indexing ensures that you don’t miss valuable information Also found in… Find similar reactions… 2 6

Discovery. Gate: Help is just a click away “How Do I? ” Guide Quick Start Guide Web-based training https: //www. discoverygate. com/ Pop-up instructions Video 2 7

Discovery. Gate: Properties of substances that contain the same functional group • Open Discovery. Gate: 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)

Cross. Fire Beilstein: Organic Chemistry

Discovery. Gate: Data Lookup

Discovery. Gate: Cholesterol

Discovery. Gate: Properties of Cholesterol

Discovery. Gate: Cholesterol Synthesis

Discovery. Gate: Reactions for Cholesterol

Integrated Databases: Discovery. Gate and Pub. Chem

Cross. Fire Gmelin: Inorganic Chemistry (Potassium Iodide)

Cross. Fire Gmelin: (Properties of Potassium Iodide)

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

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

Pub. Chem 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.