Chemistry

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• Chemistry Life Science Data

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What do we do?

• Is is new (claimed)? Novelty
• Can I get, buy, make it? Availability
• Is it useful? Validation

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What if
Integrated MajorReference Works
iMRW
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DiscoveryGate
The DiscoveryGate Solution

• Scientific information is
• scattered
• accessed by multiple applications
• limited in availability
• restricted functionality

Key Challenge

• Connects scientists to
• many information sources
• single portal.
• integrates, indexes and links
• primary, secondary, tertiary types of content
• available without user limits
• no access restrictions (7/24)
• no functionality limitations.

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Database Browser
more than 10 million reactions more than 15
million compounds more than 200 million associate
facts
Compound Index
References
Bioactivity
Synthesis
Sourcing
Patents
CIRX
ACD
PCD
MDDR
Beilstein
iMRW
Journals
CSM
SCD
DWPI
Metabolite
Gmelin
JSM
Chemicus
Toxicity
ORGSYN
CMC
SPORE
NCI
LinkFinder
REFLIB
CCR
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Access to Integrated Content Single Interface

• Chemistry Reference
• CrossFire Beilstein
• CrossFire Gmelin
• MDL Patent Chemistry Database
• OHS Pure Substance MSDS Database
• ISI Index Chemicus
• Bioactivity Pharmacology
• MDL Data Drug Report
• MDL Metabolite Database
• MDL Toxicity Database
• National Cancer Institute Databases
• MDL Comprehensive Medicinal Chemistry
• xPharm
• PharmaPendium
• Chemical Sourcing and Logistics
• MDL Available Chemicals Directory
• MDL Screening Compounds Directory

• Synthetic Methodology
• ChemInform Reaction Library
• Current Synthetic Methodology
• Derwent Journal of Synthetic Methods
• ORGSYN Database
• MDL Solid-Phase Organic Reactions
• MDL Reference Library of Synthetic Methodology
• ISI Current Chemical Reactions
• Integrated Major References Works
• Patent sources
• MDL Patent Chemistry Database
• Derwent World Patent Index

• Not included in basic DiscoveryGate package
• Structures are indexed in Compound Index.
• User links out to 3rd party application to view
  detailed data

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PharmaPendium brings together preclinical and
clinical data and integrates this with
post-market surveillance reports for a wide
selection of approved drugs.
xPharm a very extensive review article about
drugs, targets, and actions.
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Database Browser
What does this really mean?
iMRW
Journals
Journals
iMRW
LinkFinder
LinkFinder
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1. DiscoveryGate is a search engine for online
journals
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Where else can you combine reactions, structures
and numerical data?
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Certainly not in a full text search engine!
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DiscoveryGate is more than an AI database

• What is the difference between DiscoveryGate and
  an AI database?

• AI Databases
• Keyword search
• Results Abstract text Pointers

• MDL Databases
• Structure/context search
• Results Specific data abstracted into specific
  data fields

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More details for the researcher
Property data not searchable
Fully searchable in DiscoveryGate
Other Applications See data of interest if you
find relevant records DiscoveryGate Use data of
interest to find relevant records
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Find relevant records using known properties
2. DiscoveryGate is not only a search engine, but
also a portal to databases with a lot of
information, actually the largest chemical fact
databases in the world.

• Search by property structure
• Simple Point Click navigationn
• No size limits on results
• Navigate (drill down) into primary databases
• Export your results into ISIS/Base and ISIS for
  Excel
• Limit on records that you can download can be
  adjusted by the supervisor (MDL)

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Search across an index of structures and
properties

• Select the Compound Index and perform a structure
  and property search
• Returns summary data abstracted from the primary
  source
• Click directly into primary databases for more
  detail

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Focused database searches
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Single view of results from multiple sources

• Search across an index of compounds from MDL and
  selected 3rd party databases
• Search by property and structure
• Currently 8 million unique structures
• Can be filtered by property type
• A unique map of which compounds detailed data
  exist
• Interlinks to the underlying specific database
  for detailed review of the underlying data

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Extend research to the full text

• Leverage existing subscriptions by linking
  automatically from citations to corresponding
  full text. Use LinkFinder to
• Manage linksor
• Point to internal library link resolver

• All bibliographic AND patent references are
  hyperlinked
• Always view the primary literature where you have
  subscribed access

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Consult Authoritative Reference Works

• Search by chemical structure, reaction, or text
• View integrated results from authoritative
  reference works COFGT and CAC
• Link to and from other reaction databases

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3. DiscoveryGate allows you to work like you
think maps to scientists thought process
Search across an index of structures and
properties
Search by chemical structure, reaction, data, or
text
View integrated results from authoritative
reference works COFGT and CAC
Display articles, link via the structure from
articles to databases
Focused database searches
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Designed to enhance efficiency

• Easy navigation between databases
• Point and click data filtering and results
  organization
• Export data to other applications such as
  Microsoft Exel, ISIS/Base, ISIS for Excel you
  can export structures
• Find similar reactions in other databases and
  references works automatically
• Expandable synthesis trees for simplifying the
  use of reaction databases

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Easy to get started learn

• Elsevier MDL Learning Center
• Interactive training and pdf user guides
• Free to all academic and government users
• Context-sensitive help in every application
• Training available with subscription
• Web seminars
• Instructor-led by scientists

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Enhanced library and researcher support

• Online training materials instantly available

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Powerful library administration tools

• Institutional customization
• Institutional messaging
• Customized Library Web Links
• Software deployment options flexibility
• Integration with local library services and
  applications
• Integration with 3rd Party vendors such as
  Derwent

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Key values for librarians

• More data
• More explicit data than can be found via standard
  AI database search
• More comprehensive data than corresponding
  records in other products
• Integrated
• Mine a vast pool of scientific information
  sources via a single query
• Integrates Elsevier and MDL sources with other
  key information sources
• E.g. Derwent, ISI, Wiley, Springer
• Supports full-text linking with native (or any
  local OpenURL) link resolver
• Open
• NO USER LIMITS!
• Site licence model lets all researchers access at
  any time
• Easy to manage
• IP recognition, site-wide access

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DiscoveryGate benefits for the library (IT)

• DiscoveryGate has powerful, easy to use
  administration tools
• Configure additional Library links
• Provide institution-wide messaging
• Works with existing LMS for full-text linking
• DiscoveryGate eases Library IT burden
• Web-based - No server needed
• New installer 1 download installs and
  configures everything
• Software updates done automatically
• No database maintenance or updates done by the
  customer
• DiscoveryGate integrates with local applications
  and 3rd party vendors
• - Derwent, ISI, Springer, Thieme

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In SummaryContent in context higher
researcher value

• Get the complete picture before making decisions
• Single query provides a clear map to related and
  relevant information
• Explore known data and make faster decisions
• Perform searches that would be otherwise too time
  consuming or complex
• Maps to scientist thought-process
• From lead identification to synthetic planning to
  ADME/Tox - all in an intuitive user interface
• Easily get the information you need
• User fewer applications to access scientific
  content
• Explore unfamiliar data sources without training

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In SummaryContent in context higher
researcher value
DiscoveryGate is the portal to many databases
with the largest collection of facts in
chemistry DiscoveryGate maps to the thought
process of the chemists DiscoveryGate is the
search engine for searching online journals for
chemists
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A Better Way to Get Answers
Availability

• Scientific information is scattered in disparate
  locations and must be accessed by multiple
  applications
• Many applications and electronic content sources
  are not fully utilized
• Time consuming to use
• Too many applications
• Too removed from science
• DiscoveryGate connects scientists to many
  information sources, giving them information
  needed to make decisions

Novelty
Validation
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Pricing

• One Seat controlled by IP address
• 1st year 5000 Euro
• 2nd year 6000 Euro
• 3rd year 7000 Euro afterwards the usual yearly
  increase of ca. 5
• Access for everyone at a University
• 1st year 10000 Euro (for a middle sized
  university)
• 2nd year 12000 Euro (for a middle sized
  university)
• 3rd year 14000 Euro afterwards the usual yearly
  increase of ca. 5 (for a middle sized
  university)
• All prices are an upgrade, so a Beilstein license
  is a prerequisite. However, we might change the
  concurrent users into a sufficient large number
  of users.
• ISIS/Base and ISIS for Excel for 400 Euro, or for
  6000 Euro we offer an unlimited license.