Overview. Database Overview Chart Databases. And now, a Few Words About Searching. How Database Content is Delivered

Transcription

1 Databases

2 Overview Database Overview Chart Databases ChemIndex / NCI Cancer and AIDS ChemACX The Merck Index Ashgate Drugs Traditional Chinese Medicines And now, a Few Words About Searching chemical structure search plain text search numerical property search full-text searching (online and WebServer) How Database Content is Delivered

3 Database Overview DATABASE CONTENT Chemical Properties Vendors Names and TradeMarks Literature References and Patents REFERENCE DATA Uses Biology Toxicology The Merck Index X X X X X X ChemIndex X X Internet Links NCI, AIDS & Cancer X X X Drugs: Synonyms and Properties (Ashgate) Nice Data/Ashgate: Traditional Chinese Medicines X X X X X X X X X X ChemACX X X X SOURCING AND SAFETY DATA ChemMSDX X X X X Sigma-Aldrich MSDS Collection ChemRXN (ChemPrep and ChemSelect) Organic Syntheses ChemReact & ChemSynth (InfoChem) Reactions and Synthesis Availability CD ROM WebServer Subscription CD ROM Subscription CD ROM Subscription CD ROM Subscription SD File CD ROM Subscription SD File CD ROM WebServer Subscription SD File CD-ROM WebServer Subscription X X X X Web Server Name=Structure X REACTION AND SYNTHESIS DATA DATABASE TOOLS X X X CD ROM X X X X X X Interntet FREE! CD ROM Subscription Subscription Batch Mode

4 What is ChemIndex? Start with the award winning ChemFinder.Com, and then add additional value Over 78,000 unique chemical substances in ChemIndex Physical Properties 3D Structures Links to ChemACX and The Merck Index Links to useful WWW sites

5 What is ChemIndex? NCI (National Cancer Institute) Databases included in subscription not available with free ChemFinder.Com service) Over 200,000 unique chemical substances from the NCI Developmental Therapeutics Program AIDS screening data on 43,905 compounds EC50 (effective concentration, a measure of protective effect), IC50 ( inhibits the growth of uninfected cells by 50%) Cancer screening data on 41,000 compounds dose response data at minimum 5 concentrations for 60 different human tumor cell lines, representing leukemia, melanoma and cancers of the lung, colon, brain, ovary, breast, prostate, and kidney GI50 (50% Growth Inhibition), TGI (Total Growth Inhibition), LC50 (50% Lethal Concentration)

6 ChemIndex Subscription / Intranet No annoying pop-up ads Unlimited Hits non subscription version limits to first 25 Search Refinement Export hits as SD file Additional access to the NCI database with integrated AIDS and Cancer screening results Links to ChemACX and The Merck Index and NCI databases

7 ChemIndex DVD Unprotected ChemFinder Database NCI database with integrated AIDS and Cancer screening results SAME DATA DIFFERENT FORMAT

8 What is ChemACX? A comprehensive on-line catalog up to date product information from over 380 top chemical supplier catalogs 339,000 unique chemical substances (e.g. Benzene) Over 690,000 products (e.g. Benzene, 98% ) Over 1,000,000 SKUs (e.g. Benzene, 98%, 1L bottle) Chemical, generic, and brand names; physical data; chemical sources, and pricing NEW Add-On ChemMSDX: Integrated MSDSs 28,000 products and growing Subscription and WebServer versions updated twice per year

9 ChemACX DVD Fully Protected ChemFinder Database View all the Synonyms Switch between different form views SUBSTANCE view PRODUCT view VENDOR view Updated with each ChemOffice Release

10 ChemACX Subscription/Intranet Select your favorite Vendors

11 ChemACX Subscription/Intranet Vendor List Price Comparisons

12 ChemACX Subscription/Intranet Compare prices from different sources Create a shopping cart View all the synonyms See the supplier s catalog data Export to Excel (Intranet Only)

13 ChemMSDX Integration

14 What is The Merck Index? "Chemistry s Constant Companion" A one-volume encyclopedia of chemicals, drugs, and biologically active compounds Published since 1889 Monographs on single substances or small groups of related compounds Chemical, generic, and brand names; registry numbers; physical data and literature references; structures and stereochemistry; toxicity; and therapeutic uses. NOTE: The Merck Index is fully protected. This is a Merck requirement, not a CambridgeSoft one. Users may not export data.

15 The Merck Index 13 th Edition 10,250 monographs Chemicals, drugs, and biologically active molecules Names and synonyms Physical properties Preparations Patents and literature references Therapeutic uses 420 Organic Name Reactions Over 60 pages of supplemental tables

16 The Merck Index Version ,250 monographs from the printed 13 th Edition 540 Monographs from retired from the printed12 th Edition 230 Monographs yet to be published in the 14 th Edition Subscription / Internet updated twice per year CD-ROM edition updated with ChemOffice release

17 Searching The Merck Index Traditionally CAS RN Index Formula Index Therapeutic Category Index

18 Searching The Merck Index Electronically Structure Full Text Names Other Fields such as: o References o Properties o Derivatives o Therapeutic Category

19 The Merck Index 13 th Edition Search and browse the Organic Name Reactions

20 The Merck Index 13 th Edition Supplementary Tables as PDF files

21 What is The Ashgate Drugs? The content of Drugs: Synonyms and Properties from Ashgate Publishing. A one-volume encyclopedia of 8,000 drugs in common use worldwide. Information about chemical, generic, and brand names; registry numbers; physical data structures and stereochemistry; therapeutic uses, and manufacturers. NOTE: Ashgate Drugs is copyrighted. The CD-ROM and Subscription versions are fully protected.

22 Ashgate Drugs 8,000 drugs in common use Over 70,000 synonyms not in the print edition Structures, names and synonyms, therapeutic categories, chemical properties, manufacturers, registration numbers (CAS, EINECS, etc), cross references to The Merck Index

23 Ashgate Drugs Browse by Therapeutic Category (Subscription and Intranet versions only)

24 What is Traditional Chinese Medicines? The content of Traditional Chinese Medicines from Nice Data LLC and published by Ashgate Publishing 10,458 compounds isolated from 4,636 natural sources, mostly plants Chemical Structures, Physical Properties, Pharmacological Data Medicinal Effects and Indications along with Chinese Pinyin names, English Names and Latin names of the species of origin, in addition to references to their chemical components NOTE: TCM is copyrighted. The CD-ROM and Subscription versions are fully protected.

25 Traditional Chinese Medicines Monograph format Details on the Chemical Compound Details on the Natural Source, including Chinese and Latin Names Effects and Indications for the TCM remedy Links to all Compounds in a given Natural Source References

26 Traditional Chinese Medicines Two Data Views Chemistry Space Natural Sources Space

27 About Searching Structure / Substructure Searching Use ChemDraw query structures Stereochemical properties Bond properties Atom Lists Salicylic Acid, a backbone common to some analgesic and anti-inflammatory drugs Benzo[e][1,4]diazepine, a backbone common to some tranquilizers

28 About Searching Plain Text Search Search for exact match with = Use or to search multiple strings simultaneously Use wildcards ( % or * ) to broaden search Range searching makes life easier (>, <, and =) MF: C6H5O1-2, searches for monographs where the substance or derivative has the formula C6H5O or C6H5O2 MW: > 200 BP: ( C) Significant figures search for 8 hits 7.6, 7.9, 8, 8.1, etc., search for 8.1 hits 8.06, 8.1, etc and NOT 8.0

29 About Searching Full Text Search (Subscriptions, WebServer) Boolean logic (and, or, not, near) Example from The Merck Index, 13th Edition Online nucleoside 57 hits nucleotide 43 hits nucleoside or nucleotide 84 hits nucleoside and nucleotide 16 hits nucleoside and not nucleotide 41 hits nucleoside near nucleotide 1 hit

30 How Database Content is Delivered Intranet (ALL) Need to purchase ChemOffice Enterprise CS database are annual licenses SD Files/Custom Databases (ChemACX, Ashgate Drugs and TCM) SD File and unprotected MS Access database Custom Extract (extra charge) Licensed Uses are: in-silico studies use CS data in non-cs technology (e.g. ISIS base ) use CS data with in-house custom databases (e.g. purchasing systems)

31 How Database Content is Delivered Subscription (ALL) Extranet Subscriptions are access to CambridgeSoft hosted databases 1 month and 1 year individual subscriptions (username/password) 2 week free trial individual subscriptions 1 year Institutional Subscriptions using IP authentication access control system CD-ROM or DVD (ALL) Search and Browse only Valuable data is protected