Databases

OverviewDatabase Overview ChartDatabases– 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

Database Overview CONTENT

DATABASE

Chemical Properties

Vendors

Names and TradeMarks

Literature References

and Patents

Uses

Biology Toxicology

Reactions and Synthesis Availability

REFERENCE DATA

The Merck Index X X X X X X CD ROM WebServer

Subscription

ChemIndex X X Internet Links CD ROM

Subscription

NCI, AIDS & Cancer X X X CD ROM Subscription

Drugs: Synonyms and Properties (Ashgate)

X X X X X CD ROM

Subscription SD File

Nice Data/Ashgate: Traditional Chinese

Medicines

X X X X X CD ROM

Subscription SD File

SOURCING AND SAFETY DATA

ChemACX X X X

CD ROM WebServer

Subscription SD File

ChemMSDX X X X X CD-ROM

WebServer Subscription

Sigma-Aldrich MSDS Collection X X X X Web Server

REACTION AND SYNTHESIS DATA ChemRXN (ChemPrep

and ChemSelect) X X X CD ROM

Organic Syntheses X X X Interntet

FREE ! ChemReact & ChemSynth

(InfoChem) X X X CD ROM Subscription

DATABASE TOOLS

Name=Structure X Subscription Batch Mode

What is ChemIndex?Start with the award winning ChemFinder.Com, and then add additional valueOver 78,000 unique chemical substances in ChemIndexPhysical Properties3D StructuresLinks to ChemACX and The Merck IndexLinks to useful WWW sites

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 ProgramAIDS 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)

What is ChemIndex?

ChemIndex – Subscription / IntranetNo annoying pop-up adsUnlimited Hits – non subscription version limits to first 25Search RefinementExport hits as SD fileAdditional access to the NCI database with integrated AIDS and Cancer screening resultsLinks to ChemACX and The Merck Index and NCI databases

ChemIndex – DVD

Unprotected ChemFinder DatabaseNCI database with integrated AIDS and Cancer screening resultsSAME DATA –DIFFERENT FORMAT

What is ChemACX?A comprehensive on-line catalogup 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 pricingNEW Add-On ChemMSDX: Integrated MSDSs – 28,000 products and growingSubscription and WebServer versions updated twice per year

ChemACX – DVD

Fully Protected ChemFinder DatabaseView all the SynonymsSwitch between different form views

– SUBSTANCE view– PRODUCT view– VENDOR view

Updated with each ChemOffice Release

ChemACX – Subscription/Intranet

Select your favorite Vendors

Vendor List

ChemACX – Subscription/Intranet

Price Comparisons

Compare prices from different sourcesCreate a shopping cartView all the synonymsSee the supplier’s catalog data Export to Excel(Intranet Only)

ChemACX – Subscription/Intranet

ChemMSDX Integration

What is The Merck Index?"Chemistry’s Constant Companion" A one-volume encyclopedia of chemicals, drugs, and biologically active compoundsPublished since 1889Monographs on single substances or small groups of related compoundsChemical, 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.

10,250 monographs Chemicals, drugs, and biologically active moleculesNames and synonymsPhysical propertiesPreparations Patents and literature referencesTherapeutic uses420 Organic Name ReactionsOver 60 pages of supplemental tables

The Merck Index 13th Edition

10,250 monographs from the printed 13th

Edition540 Monographs from retired from the printed12th Edition 230 Monographs yet to be published in the 14th

EditionSubscription / Internet updated twice per yearCD-ROM edition updated with ChemOffice release

The Merck Index Version 13.4

CAS RN Index Formula Index Therapeutic Category Index

Searching The Merck Index Traditionally

Searching The Merck Index Electronically

Structure

Full Text

Names

Other Fields such as:o Referenceso Propertieso Derivativeso Therapeutic Category

The Merck Index 13th Edition

Search and browse theOrganic Name Reactions

Supplementary Tables as PDF files

The Merck Index 13th Edition

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.

8,000 drugs in common useOver 70,000 synonyms not in the print editionStructures, names and synonyms, therapeutic categories, chemical properties, manufacturers, registration numbers (CAS, EINECS, etc), cross references to The Merck Index

Ashgate Drugs

Browse by Therapeutic Category (Subscription and Intranet versions only)

Ashgate Drugs

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 plantsChemical Structures, Physical Properties, Pharmacological DataMedicinal 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.

Traditional Chinese Medicines

Monograph formatDetails 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 SourceReferences

Traditional Chinese MedicinesTwo Data Views

“Chemistry Space” “Natural Sources Space”

Structure / Substructure Searching– Use ChemDraw query structures– Stereochemical properties– Bond properties– Atom Lists

About Searching…

Salicylic Acid, a backbone common to some analgesic and anti-inflammatory drugs

Benzo[e][1,4]diazepine, a backbone common to some tranquilizers

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: 60-75 (°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

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

About Searching…

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)

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

How Database Content is Delivered