Using Reaxys for Searching Chemistry in Patents - Stefan Roller
Using Reaxys for Searching Chemistry in Patents - Stefan Roller
Using Reaxys for Searching Chemistry in Patents - Stefan Roller
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November 24, 2009<br />
<strong>Us<strong>in</strong>g</strong> <strong>Reaxys</strong> <strong>for</strong><br />
<strong>Search<strong>in</strong>g</strong> <strong>Chemistry</strong> <strong>in</strong> <strong>Patents</strong><br />
Dr. <strong>Stefan</strong> <strong>Roller</strong>, Senior Project Manager, Software Development,<br />
Elsevier In<strong>for</strong>mation Systems GmbH, Frankfurt, Germany
<strong>Chemistry</strong> from <strong>Patents</strong> (a short history)<br />
• The role of patents <strong>in</strong> chemical <strong>in</strong><strong>for</strong>mation has changed dramatically over<br />
the last 20 years<br />
• Today more relevant chemistry <strong>in</strong><strong>for</strong>mation published <strong>in</strong> patents than <strong>in</strong><br />
journals<br />
Prestigious Crossfire Databases conta<strong>in</strong><strong>in</strong>g Patent <strong>Chemistry</strong><br />
• Beilste<strong>in</strong> Database <strong>for</strong> organic chemistry from journals and patents<br />
(patents until 1980)<br />
• Gmel<strong>in</strong> Database <strong>for</strong> <strong>in</strong>organic and organometallic chemistry from journals<br />
and patents (patents until 1980)<br />
• Patent <strong>Chemistry</strong> Database <strong>for</strong> both areas from patents<br />
(WO, EP and US s<strong>in</strong>ce 1980)<br />
Comb<strong>in</strong>ed <strong>in</strong>to <strong>Reaxys</strong><br />
November 24, 2009 Slide 2
<strong>Reaxys</strong> – Content extracted from:<br />
• Selected core chemistry journals from 1771 – present<br />
(organic, <strong>in</strong>organic, organometallic chemistry)<br />
• Selected organic chemistry patent publications (1889 - 1980)<br />
• English-language organic chemistry patent publications<br />
(WO, US, EP 1976-Present) from the primary International Patent Class<br />
(IPC)<br />
• C07 Organic <strong>Chemistry</strong><br />
• A61K Medic<strong>in</strong>al Preparations (with C07 as sec. IPC)<br />
• A01N Biocides, Agrochemicals<br />
• C09B Dyes<br />
Not only In<strong>for</strong>mation, but Knowledge!<br />
Beilste<strong>in</strong><br />
Gmel<strong>in</strong><br />
Patent <strong>Chemistry</strong><br />
<strong>Reaxys</strong><br />
November 24, 2009 Slide 3
<strong>Reaxys</strong> – Content extracted from:<br />
Physical Data<br />
Spectra<br />
Bioactivity Data<br />
Natural Product<br />
Physical Data<br />
Spectra<br />
Bioactivity Data<br />
Natural Product<br />
<strong>Reaxys</strong><br />
November 24, 2009 Slide 4<br />
4
<strong>Reaxys</strong> – Patent Features<br />
• Markush structures and references to example structures<br />
• Prophetic substances<br />
• Chemical reactions<br />
• all substances (start<strong>in</strong>g materials, products, catalysts, reagents) as<br />
references to the substances<br />
• <strong>in</strong>clud<strong>in</strong>g example text (preparations)<br />
• Commercial Availability<br />
• Detailed physical and chemical properties <strong>for</strong> substances<br />
• as dedicated searchable values<br />
• but also orig<strong>in</strong>al data (e.g. NMR and IR data)<br />
• Support of InChi keys<br />
• 1.02 beta<br />
• 1.02 f<strong>in</strong>al<br />
November 24, 2009 Slide 5
<strong>Reaxys</strong> – Excerption Workflow <strong>for</strong> <strong>Patents</strong><br />
Patent<br />
automated<br />
pre-process<strong>in</strong>g<br />
Enriched<br />
Patent Data<br />
human, manual<br />
excerption<br />
F<strong>in</strong>al<br />
Patent Data<br />
manual<br />
QA<br />
manual<br />
data correction<br />
<strong>Reaxys</strong><br />
November 24, 2009 Slide 6
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
November 24, 2009 Slide 7
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Identify:<br />
• Formal structure<br />
November 24, 2009 Slide 8
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Identify:<br />
• Formal structure<br />
• Physical properties<br />
November 24, 2009 Slide 9
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Meldrum„s acid<br />
4-pentenal<br />
Ethylene diammonium diacetate (EDDA)<br />
MgSO 4<br />
BH 3. NH(CH 3 ) 2<br />
Identify:<br />
water<br />
• Formal structure<br />
• Physical properties<br />
• Name Candidates<br />
EtOH<br />
November 24, 2009 Slide 10
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Identify:<br />
• Formal structure<br />
• Physical properties<br />
• Name Candidates<br />
• Labels, Abbreviations, Anapher<br />
November 24, 2009 Slide 11
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Fragment<br />
List<br />
Name Candidates<br />
1) 2,2-Dimethyl-5-(4-pentenyl)-<br />
1,3-dioxane-4,6-dione<br />
2) 4-pentenal<br />
?<br />
Name Service<br />
Translate chemical<br />
names <strong>in</strong>to chemical<br />
structures<br />
!<br />
1) =<br />
2) =<br />
Name Service<br />
Tool …<br />
ACD<br />
Roxy<br />
November 24, 2009 Slide 12<br />
RAN<br />
Tool …<br />
Db …
<strong>Reaxys</strong> – Automated Pre-process<strong>in</strong>g<br />
Grammar (TEMIS)<br />
Text<br />
Grammar (TEMIS)<br />
Assign a role (product, educt,<br />
etc) to all compounds us<strong>in</strong>g<br />
“Skill cartridges”<br />
English Lexicon/Grammar<br />
Skill Cartridge<br />
Extraction of Phrases<br />
Tagged text<br />
November 24, 2009 Slide 13
<strong>Reaxys</strong> – Manual Excerption & Curation<br />
Manual excerption<br />
& curation<br />
Manual qa<br />
& correction<br />
November 24, 2009 Slide 14
<strong>Reaxys</strong> – Patent Workflow Example 1<br />
• Search a certa<strong>in</strong> patent (here EP2055699)<br />
November 24, 2009 Slide 15
<strong>Reaxys</strong> – Patent Workflow Example 2<br />
• Ref<strong>in</strong>e an <strong>in</strong>terest<strong>in</strong>g substance on patents<br />
November 24, 2009 Slide 16
<strong>Reaxys</strong> – Patent Workflow Example 3<br />
• Synthesize a substance taken from the report<br />
November 24, 2009 Slide 17
<strong>Reaxys</strong> – Further Patent Examples<br />
• Searches <strong>for</strong> sub-structures with facts<br />
November 24, 2009 Slide 18
<strong>Reaxys</strong> – Further Patent Examples<br />
• Searches <strong>for</strong> a certa<strong>in</strong> substance with a pharmacological effect<br />
November 24, 2009 Slide 19
<strong>Reaxys</strong> – Com<strong>in</strong>g Soon ...<br />
• Support of full patent family <strong>in</strong><strong>for</strong>mation<br />
• Increas<strong>in</strong>g the number of multi-step reactions<br />
• Similarity searches and group<strong>in</strong>g <strong>for</strong> substances and reactions<br />
• “Quick Search” <strong>for</strong> novice users<br />
• Analysis tools<br />
• ... and much more ...<br />
November 24, 2009 Slide 20
<strong>Reaxys</strong> - Summary<br />
• <strong>Reaxys</strong> is<br />
• <strong>Chemistry</strong><br />
• From patents and journal articles<br />
• Cover<strong>in</strong>g more than 200 years of organic, organometallic and <strong>in</strong>organic<br />
chemistry<br />
• Based on CrossFire Beilste<strong>in</strong>, CrossFire Gmel<strong>in</strong> and Patent <strong>Chemistry</strong><br />
Database<br />
• Intuitive<br />
• Easy to use web-<strong>in</strong>terface, available anytime and anywhere without limits<br />
and without <strong>in</strong>stallation needs<br />
• Created from scientist <strong>for</strong> scientist<br />
• The Workflow Solution<br />
• Support<strong>in</strong>g scientists <strong>in</strong> life science and chemistry <strong>in</strong> <strong>in</strong>dustry and<br />
academia <strong>in</strong> their daily work<br />
• Provid<strong>in</strong>g decision support <strong>in</strong> f<strong>in</strong>d<strong>in</strong>g relevant and validated chemical<br />
<strong>in</strong><strong>for</strong>mation<br />
• Help<strong>in</strong>g to reduce time and ef<strong>for</strong>ts <strong>in</strong> build<strong>in</strong>g synthesis plans<br />
November 24, 2009 Slide 21
<strong>Reaxys</strong><br />
Thank you <strong>for</strong> your attention!<br />
November 24, 2009 Slide 22
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