SciFinder: An Essential Part of the Research Process

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Presentation by Christian Skotte, SII/CAS March
2006
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SciFinder Basics 3 conclusions
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SciFinder Comprehensive databasesConclusion 1

• CAplus - Bibliographic - 25 million references,
  abstracts, citations, 1907- From Patents and
  Journals
• Medline - Bibliographic - 13 million references,
  1958 -
• CASreact 10,3 million organic reactions 1840-
• Registry - Substances - 84 million (57 million
  sequences, 27 million organic/inorganic), 1957-
• Chemcats - Chemical catalogs online - 850
  catalogs 8,2 million compounds
• Chemlist - Chemical inventories 235.000
  regulated chemicals

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SciFinder 2006 provides new, powerful
capabilities for scientists

• New structure searching capabilities
• New reaction display capabilities
• New navigation and usability improvements

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SciFinder 2006 provides outstanding new
capabilities for scientists

• New structure searching capabilities
• New reaction display capabilities
• New navigation and usability improvements

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Several new structure search capabilities are
available

• Similarity Searching
• Powerful new query tools
• New and improved structure search options

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Similarity searching allows scientists to find
new types of answers to their structure questions

• Similarity search ranks all compounds in the CAS
  RegistrySM database via the Tanimoto algorithm
• Compounds with highest scores included in results
• Similarity search is complementary to
  substructure search

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The Tanimoto algorithm utilizes various chemical
descriptors

• Atoms and their direct attachments
• Atom sequences
• Bond sequences
• Degree of connectivity
• Type of ring fusion
• Element counts
• Atom counts
• Ring counts

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An example of a Tanimoto score calculation

• QS Number of query descriptors 143
• FS Number of file substance descriptors 169
• C Number of descriptors common to both 139

Score 100 C 100 139
80 (QS FS C) (143
169 139)
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The fewer the differences between query and
answer, the higher the score
Query
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Similarity searching is accessed via Get
Substances
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An analysis is performed based on similarity
scores
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Selected answers are presented in similarity
score order
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Substances with lower scores show increasing
variance with the query
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Substances with lower scores show increasing
variance with the query
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New structure query tools are available in
SciFinder 2006

• Draw a variable attachment point
• Draw a repeating group

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These new tools are available in the structure
editor tool palette
New Repeating group tool
New Variable Attachment Position tool
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New search options allow scientists to control
the relevancy of their answer set
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SciFinder 2006 provides outstanding new
capabilities for scientists

• New structure searching capabilities
• New reaction capabilities
• New navigation and usability improvements

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Reaction searching is being enriched with new
content and new features

• Enhanced access to RXN linking
• Query highlighting
• Reaction conditions
• Elucidation of interim RXN steps
• Improved search options, including limit by
  number of steps

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New Reaction search options allow scientists to
control the relevancy of their answer set
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Reaction conditions show time, temperature and
other parameters
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Intermediate reactions in a multi-step reaction
can be conveniently reviewed
Click on any substance to check substance
details, commercial availability or other
reactions where this compound is the product or
starting material
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Click any substance in the reaction to get
additional information, including
retro-synthetic pathways
Reactions ?
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Click any substance in the reaction to get
additional information, including retro-synthetic
pathways
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SciFinder 2006 provides outstanding new
capabilities for scientists

• New structure searching capabilities
• New reaction display capabilities
• New navigation and usability improvements

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New navigation and usability improvements make
SciFinder a better research tool

• Duplicate detection and removal
• Direct to document/Direct to Library
• Mouse-wheel enabled!
• New user assistance
• New navigation windows
• Quick reference lookup with Locate by
  Bibliographic Information

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Duplicate detection and removal are useful when
searching in both CAplusSM and MEDLINE
Duplicate references are removed with the click
of a mouse!
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Convenient access to source documents is provided
by links from every reference, direct to the
document or your library!
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New user assistance options provide in-context
help
Launched via user assistance button
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New task navigation windows reduce mouse clicks
for scientists
All explore options in one window!
New Locate capability when looking up something
specific
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The Locate feature allows quick access to
specific references
Journal references or patents can be obtained
Input as much or as little of what you know about
the reference
Journal names, author names, title words and
publication date can be combined
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SciFinder has become an essential part of the
research process!

• Convenient access to CAS content
• enriched over time with vital content to support
  discovery research
• An array of powerful search technologies
• supporting a variety of scientists across the
  research enterprise
• Enabled with an easy-to-use interface
• designed to maximize efficiency for scientists

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Presentation by Christian Skotte,
SII/CAS AstraZeneca, February 2006