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CAS REGISTRY: Maintaining the Gold Standard
 

CAS REGISTRY: Maintaining the Gold Standard

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Presented at the 241st ACS National Meeting & Exposition, March 27-31, 2011

Presented at the 241st ACS National Meeting & Exposition, March 27-31, 2011

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    CAS REGISTRY: Maintaining the Gold Standard CAS REGISTRY: Maintaining the Gold Standard Presentation Transcript

    • CAS REGISTRYSM: Maintaining theGold StandardRoger SchenckCAS MarketingSpring 2011 ACS Meeting
    • April 20, 2011Agenda• How has the CAS substance collection grown over the years?• What are the sources of these substances?• How is CAS responding to the challenge of the accelerating discovery of substances?• How does CAS maintain the REGISTRY “gold standard” of substance information?CAS is a division of the American Chemical Society. 2 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011A short quiz: How well do you know yoursubstances? Q: L-Ascorbic acid, Vitamin C A: Primates, guinea pigs, and some fruit-eating bats are the only creatures that cannot synthesize this macro nutrient. What is…?CAS is a division of the American Chemical Society. 3 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Q: Carbon nanotubeMany times stronger than steel A:with only 1/6 the weight, thishas been proposed as thematerial for a space elevator.What is it?CAS is a division of the American Chemical Society. 4 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Q: Theobromine A:What substance would be“death by chocolate” foryour dog?CAS is a division of the American Chemical Society. 5 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Q: Tyrosinase A:What substance causes theblack ears and paws of Siamesecats and Himalyan rabbits?CAS is a division of the American Chemical Society. 6 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Q: Penguinone A:CAS calls it 3,4,4,5-tetramethyl-2,5-cyclohexadien-1-one.What is one trivial name for this substance?CAS is a division of the American Chemical Society. 7 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Margaret Thatcher Q: (M. H. Roberts) A:What well-knownpolitician published apaper on this substancein 1952?CAS is a division of the American Chemical Society. 8 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 Q: TetrodotoxinHow do you make a A:zombie?CAS is a division of the American Chemical Society. 9 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS supports the mission of the ACSACS Mission To advance the broader chemistry enterprise and its practitioners for the benefit of Earth and its people.CAS Mission To provide the world’s best digital research environment to search, retrieve, analyze, and link chemical information.CAS is a division of the American Chemical Society. 10 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS develops the world’s best chemistry databasesCAS is a division of the American Chemical Society. 11 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Growth in published chemistry literature has stayedstrong in the last decade Publications from 2003-2010 in CAplus 1,600,000 1,400,000 Publications in CAplus 1,200,000 1,000,000 800,000 600,000 400,000 200,000 0 2003 2004 2005 2006 2007 2008 2009 2010 YearCAS is a division of the American Chemical Society. 12 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS analyzes global chemical information, includingpublications from Asia• 10,000 serial journal titles and 61 patent authorities worldwide• 2,100 Asian serial journal titles• All major Asian patent authorities, including offices in – Hong Kong (HK) – India (IN) – Japan (JP) – Philippines (PH) – People’s Republic of China (CN) – Singapore (SG) – South Korea (KR) – Taiwan (TW)• Country-specific databases for Asian nations (on STN) – KOREAPAT – JAPIO – RUSSIAPATCAS is a division of the American Chemical Society. 13 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011No one else covers chemical reactions from dissertations• Dissertations are a unique source of synthetic information not covered by any of CAS’ competitors• In 2010 CAS added nearly 5,000 dissertations to CAplus• CAS continues to investigate persistent sources for dissertationsCAS is a division of the American Chemical Society. 14 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Chinese, Japanese, and Korean language publicationsaccount for 43% of new CAplus database records in 2010 New Publications in Chinese, Japanese, and Korean Languages, 2000-2010 50% Percentages of Publications 45% 43% 40% 35% 33% 33% 31% 30% 25% 22% 20% 15% 10% 5% 0% 2000 2007 2008 2009 2010 YearCAS is a division of the American Chemical Society. 15 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Patenting of new chemical research has accelerated,especially patenting of Chinese chemical research Chemistry Patent Publications, 1999-present Chemistry Patent Publications, 1999‐present China Japan USA WIPO 120,000 Documents in CAS Databases 100,000 80,000 60,000 40,000 20,000 0 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010CAS is a division of the American Chemical Society. 16 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS continues to uncover new small molecules insignificant numbers Small Molecules in CAS REGISTRY, 2003-2010 60 50 Small Molecules (Millions) 40 30 20 10 0 2003 2004 2005 2006 2007 2008 2009 2010 YearCAS is a division of the American Chemical Society. 17 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011What were the sources of these molecules in 2010? Sources for CAS REGISTRY, 2010 4,000,000 Number of Small Molecules 3,500,000 3,000,000 2,500,000 2,000,000 1,500,000 1,000,000 500,000 0 Journals and Patents Chemical Libraries Chemical Catalogs Other Sources SourcesCAS is a division of the American Chemical Society. 18 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Increasingly, new chemical discoveries are beingdisclosed through patent activities Percentage of New Compounds added to CAS REGISTRY from Patents 50% 45% 46% Percentage of total 40% 35% 30% 25% 20% 15% 10% 14% 5% 0% 1976 2010 Year*CA Database annual average is 23% patentsCAS is a division of the American Chemical Society. 19 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CHEMCATS continues to grow and remains a source ofnew small molecules Number of Catalog Products and Unique Substances in the CHEMCATS Database 44,000,000 42,000,000 40,000,000 Number of Products/Substances 38,000,000 36,000,000 34,000,000 32,000,000 30,000,000 28,000,000 26,000,000 24,000,000 22,000,000 20,000,000 18,000,000 16,000,000 14,000,000 Number 12,000,000 of Unique 10,000,000 Substances 8,000,000 6,000,000 4,000,000 2,000,000 0 /1 0 /1 0 0 /1 9 2/ 09 4 / 10 6 / 10 8 / 10 4 / 09 6 / 09 8 / 09 /1 9 8 / 08 /1 8 2/ 08 /1 8 /1 7 /1 7 2/ 07 4 / 08 6 / 08 10 01 10 00 10 00 10 00 12 0 1 01 12 0 0 12 0 0 12 0 0 20 20 20 20 20 20 20 20 20 0 0 0 2 2 2 2 /2 /2 /2 /2 /2 /2 /2 /2 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 1/ 8/CAS is a division of the American Chemical Society. 20 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Chemical substances from web-based sources providea moderate addition to the small molecules in REGISTRY 1.6M substances have been captured from Internet substance collections Larger web-based sources for REGISTRY 400,000 Number of Substances 350,000 300,000 250,000 200,000 150,000 100,000 50,000 0 ter c t D C r DB ns ide pe I3 ZIN bin dI em S NC Sp oa Am ss Ch em Ma Br Ch ST NICAS is a division of the American Chemical Society. 21 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011The CAS databases reveal some small molecule trends• New substances still come mainly from journals and patents, but more and more new substances are coming from the patent literature• Unique substances are found in chemical catalogs and chemical libraries• Internet sources provide some otherwise undisclosed substance information• The Pacific Rim, especially China, is increasingly productive• Chemists are very inventive – more new chemical entities, not fewer, are being disclosed every yearCAS is a division of the American Chemical Society. 22 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011What criteria must a substance meet to be included in theCAS REGISTRY?A substance must be• Identified by CAS as coming from a reputable source, including but not limited to patents, journals, chemical catalogs, and web- based substance collections• Described in largely unambiguous terms• Characterized by physical methods• Described in a patent document example or claim• Consistent with the laws of atomic covalent organizationCAS is a division of the American Chemical Society. 23 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011 For complex chemistry, CAS chemists classify substance information and verify graphical processes and structures1. Review reaction and structure 2. Create registration record CAS is a division of the American Chemical Society. 24 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS chemists interpret when compounds are describedin terms other than singular structures or namesCAS is a division of the American Chemical Society. 25 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Since 1997, patents have provided more new smallmolecules than journals CAS analysis of a typical PCT application • 917 indexed compounds from Examples and Claims • 576 new compounds added to CAS REGISTRY • 613 single-step reactions • 5,394 multi-step reactions • 1,029 reaction participants • 2,119 substituent definitions for Markush structures added to MARPAT®CAS is a division of the American Chemical Society. 26 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS specialists in many fields of chemistry interpretauthor terminology to register compounds Author identified this compound only as D4GlcUA-GlcNAc- (GlcUA-GlcNAc)5-PACAS is a division of the American Chemical Society. 27 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Patents regularly describe substances in ambiguousways: In WO 2007089907, this “desired product” is fullycharacterized CAS RN 203796-03-6CAS is a division of the American Chemical Society. 28 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Relatively new substance classes can be registered Metal-organic frameworks show great potential for capture of H2 or CO2 or in other gas separation processesCAS is a division of the American Chemical Society. 29 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS REGISTRY substances are enhanced with spectra,numeric properties, tags, and published sourcesSpectra• More than 88M calculated NMR spectra (1H, 13C), with 17M added in 2010• More than 700,000 experimental spectra (MS, NMR, IR, Raman), with another 190,000 newly acquired MS added in 2010Numeric• More than 4.3M experimental property values (melting point, boiling point, optical rotary power, etc.)• 10.4M data tags linked to indexed documents• 3.0B calculated metrics (bio-concentration, Log P, Lipinski, etc.)CAS is a division of the American Chemical Society. 30 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Chemical libraries are the second-largest source of newmoleculesWhat are chemical libraries?• Often a collection of drug-like small molecules to be used as leads in high-throughput screening or industrial manufacture• Each substance has associated information stored in some kind of database, such as the – Chemical structure – Purity – Quantity – Physiochemical characteristicsCAS is a division of the American Chemical Society. 31 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Chemical catalogs with products “in stock” are a growingsource of new molecular descriptionsCAS is a division of the American Chemical Society. 32 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Other sources of new small molecules are nationalchemical regulatory inventoriesCAS is a division of the American Chemical Society. 33 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS scientists―biologists, chemists, and informationscientists―are substance experts with advanced degrees• Collectively they know 50 different languages• They monitor the entire range of scientific literature that contains chemical informationCAS is a division of the American Chemical Society. 34 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS maintains the REGISTRY gold standard of qualitysubstance information on a daily basis A recent exampleCAS is a division of the American Chemical Society. 35 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS maintains the REGISTRY gold standard of qualitysubstance information on a daily basisCAS is a division of the American Chemical Society. 36 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS maintains the REGISTRY gold standard of qualitysubstance information on a daily basis Substance WR319535 is the Substance WR319535 is the 1R,,4S enantiomer as drawn. 1R 4S enantiomer as drawn.CAS is a division of the American Chemical Society. 37 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS maintains the REGISTRY gold standard of qualitysubstance information on a daily basis Substance WR319581 is Substance WR319581 is the 1S,,4R enantiomer of the 1S 4R enantiomer of WR319535 WR319535CAS is a division of the American Chemical Society. 38 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011Summary• CAS REGISTRY draws on a wide variety of sources, much more than journals and patents• REGISTRY records are rich with supplemental data like spectra, numeric properties, tags, and published sources• CAS scientists add value to substance records by applying subject matter expertise and CAS rules• CAS scientists also ensures that quality keeps up with quantity by correcting records, where necessaryCAS is a division of the American Chemical Society. 39 Copyright 2011 American Chemical Society. All rights reserved.
    • April 20, 2011CAS is a division of the American Chemical Society. 40 Copyright 2011 American Chemical Society. All rights reserved.