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PatBase and chemical
searching
Ophir Daniel and Daniel Lowe
IC-SDV 2018, Nice, France
What we do
Why search by structure?
Sucralose
Splenda
Trichlorosucrose
56038-13-2
1,6-dichloro-1,6-dideoxy-β-D-fructofuranosyl 4-chloro-4-deoxy-α-D-galactopyranoside
(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-Bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-
5-chloro-6-(hydroxymethyl)oxane-3,4-diol
…
• Many ways of expressing same chemical concept
• Allows searching for structurally similar compounds;
chemical patents often cover many structurally
similar compounds.
Key features
• 15 authorities
– AU, CN, DD, DE, EP, FR, GB, IN, IL, JP, KR, RU, SU,
US, WO
• No limit on number of compounds extracted from
each patent
• New publications indexed daily
• Text, image and R-group table coverage
• Get directly to where in the patent a chemical is
mentioned
• Combine chemical structure queries with PatBase
queries
Chemical text-mining
苯, ベンゼン, 벤젠
бензол, benzène, Benzol
benzene
Chemical name
translation
in florobenzene are added
in fluorobenzene are
added
Chemical name
recognition +
spelling/OCR
correction
fluorobenzene
Chemical name
to structure
Chemical image-mining
• Atom labels interpreted
• Repeated groups expanded
• Attachment points detected
R-group table mining
• R-group definitions can be expressed as
– Line formula e.g. CH3
– Chemical name e.g. methyl
– Sketch of substituent
Chemical name lookup
• Suggestions ordered by name frequency in patent
literature
• Systematic and non-English chemical names
interpreted
Substructure search
Similarity search
Excel results export
Analytics V2
Conclusions
• Chemical Explorer offers
– Fast searching
– Daily updates
– Coverage of all major patent authorities
• Integrates with existing PatBase search
and analysis features
• Come to our booth for a demonstration!

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IC-SDV 2018: Minesoft

  • 1. PatBase and chemical searching Ophir Daniel and Daniel Lowe IC-SDV 2018, Nice, France
  • 3. Why search by structure? Sucralose Splenda Trichlorosucrose 56038-13-2 1,6-dichloro-1,6-dideoxy-β-D-fructofuranosyl 4-chloro-4-deoxy-α-D-galactopyranoside (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-Bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy- 5-chloro-6-(hydroxymethyl)oxane-3,4-diol … • Many ways of expressing same chemical concept • Allows searching for structurally similar compounds; chemical patents often cover many structurally similar compounds.
  • 4. Key features • 15 authorities – AU, CN, DD, DE, EP, FR, GB, IN, IL, JP, KR, RU, SU, US, WO • No limit on number of compounds extracted from each patent • New publications indexed daily • Text, image and R-group table coverage • Get directly to where in the patent a chemical is mentioned • Combine chemical structure queries with PatBase queries
  • 5. Chemical text-mining 苯, ベンゼン, 벤젠 бензол, benzène, Benzol benzene Chemical name translation in florobenzene are added in fluorobenzene are added Chemical name recognition + spelling/OCR correction fluorobenzene Chemical name to structure
  • 6. Chemical image-mining • Atom labels interpreted • Repeated groups expanded • Attachment points detected
  • 7. R-group table mining • R-group definitions can be expressed as – Line formula e.g. CH3 – Chemical name e.g. methyl – Sketch of substituent
  • 8.
  • 9. Chemical name lookup • Suggestions ordered by name frequency in patent literature • Systematic and non-English chemical names interpreted
  • 13.
  • 14.
  • 16.
  • 17. Conclusions • Chemical Explorer offers – Fast searching – Daily updates – Coverage of all major patent authorities • Integrates with existing PatBase search and analysis features • Come to our booth for a demonstration!