cas registry: maintaining the gold standard for chemical substance information
DESCRIPTION
Presented at the 241st ACS National Meeting & Exposition, March 27-31, 2011TRANSCRIPT
CAS REGISTRYSM: Maintaining the gold standard for chemical
substance information
Roger SchenckCAS MarketingSpring 2011 ACS Meeting
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.2
Agenda•
Social networking and the CAS databases
•
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?
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.3
Social media is transforming the communication landscape
“scifinder
and I are bff”–
Meta Cullen (@Klav13r, 36 followers)
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.4
SciFinder users rely on social media to communicate with CAS
I have 2 suggestions: 1. Have a flag to indicate that the article is not fully indexed yet;
2. Have an option to display the references by relevance…. –
Bruce Slutsky, SCIFINDERTALK, December 4, 2009
…I only now noticed that the arXiv
preprints selected for inclusion in CAPLUS receive full indexing including registry number assignments. Talk about value-added. Way to go, CAS!
–
A. Ben Wagner, Sciences Librarian
Looked up a steroid structure on Scifinder for my NMR class today. It's interesting I could tell what info I'd get based on publication year. –
@cisforcartilage
(30 followers)
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.5
Recent survey* explored where SciFinder®
users network
*Source: SciFinder
Mobile Device and Social Collaboration Survey –
2/10
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.6
Social networking sites have both personal and professional uses for SciFinder customers
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.7
Customers want more convenient access to other scientists and CAS
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.8
The CAS databases are built by scientists around the world
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.9
CAS covers chemical reactions from dissertations•
Dissertations are a unique source of synthetic information
•
In 2010 CAS added nearly 5,000 dissertations to CAplus
•
CAS continues to investigate persistent sources for dissertations
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.10
Growth in published chemistry literature has stayed strong in the last decade
0
200,000
400,000
600,000
800,000
1,000,000
1,200,000
1,400,000
1,600,000
2003 2004 2005 2006 2007 2008 2009 2010
Publ
icat
ions
in C
Apl
us
Publications from 2003-2010 in CAplus
Year
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.11
CAS analyzes global chemical information, including publications 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–
RUSSIAPAT
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.12
22%
31%33% 33%
43%
0%
5%
10%
15%
20%
25%
30%
35%
40%
45%
50%
2000 2007 2008 2009 2010
Chinese, Japanese, and Korean language publications account for 43% of new CAplus database records in 2010
Perc
enta
ges
of P
ublic
atio
ns
Year
New Publications in Chinese, Japanese, and Korean Languages, 2000-2010
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.13
Patenting of new chemical research has accelerated, especially patenting of Chinese chemical research
Chemistry Patent Publications, 1999‐present
0
20,000
40,000
60,000
80,000
100,000
120,000
1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010
Doc
umen
ts in
CA
S D
atab
ases
China Japan USA WIPO
Chemistry Patent Publications, 1999-present
Year
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.14
CAS continues to uncover new small molecules in significant numbers
0
10
20
30
40
50
60
2003 2004 2005 2006 2007 2008 2009 2010
Smal
l Mol
ecul
es (M
illio
ns)
Year
Small Molecules in CAS REGISTRY, 2003-2010
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.15
What were the sources of these molecules in 2010?
0
500,000
1,000,000
1,500,000
2,000,000
2,500,000
3,000,000
3,500,000
4,000,000
Journals and Patents Chemical Libraries Chemical Catalogs Other Sources
Num
ber o
f Sm
all M
olec
ules
Sources for CAS REGISTRY, 2010
Sources
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.16
0%
5%
10%
15%
20%
25%
30%
35%
40%
45%
50%
1976 2010
Increasingly, new chemical discoveries are being disclosed through patent activities
Perc
enta
ge o
f tot
al
*CA Database annual average is 23% patents
Percentage of New Compounds added to CAS REGISTRY from Patents
Year
14%
46%
April 21, 2011
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CHEMCATS continues to grow and remains a source of new small molecules
Number of Catalog Products and Unique Substances in the CHEMCATS Database
Num
ber o
f Pro
duct
s/Su
bsta
nces
Number of Unique Substances
02,000,0004,000,0006,000,0008,000,000
10,000,00012,000,00014,000,00016,000,00018,000,00020,000,00022,000,00024,000,00026,000,00028,000,00030,000,00032,000,00034,000,00036,000,00038,000,00040,000,00042,000,00044,000,000
8/1/20
0710
/1/20
0712
/1/20
072/1
/2008
4/1/20
086/1
/2008
8/1/20
0810
/1/20
0812
/1/20
082/1
/2009
4/1/20
096/1
/2009
8/1/20
0910
/1/20
0912
/1/20
092/1
/2010
4/1/20
106/1
/2010
8/1/20
1010
/1/20
1012
/1/20
10
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.18
Chemical substances from web-based sources provide a moderate addition to the small molecules in REGISTRY1.6M substances have been captured from Internet substance collections
Larger web-based sources for REGISTRY
Num
ber o
f Sub
stan
ces
050,000
100,000150,000200,000
250,000300,000
350,000400,000
ZINC
Chem
Spid
er
Chem
DB
Broa
d In
st
Ambi
nter
NIST
Mas
s Sp
ec
NCI 3
D
Internet Substance Collections
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.19
The 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 year
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.20
What criteria must a substance meet to be included in the CAS 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 organization
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.21
For complex chemistry, CAS chemists classify substance information and verify graphical processes and structures
2. Create registration record1. Review reaction and structure
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.22
CAS chemists interpret when compounds are described in terms other than singular structures or names
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.23
Since 1997, patents have provided more new small molecules than have journals
CAS analysis of a typicalPCT 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®
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.24
CAS specialists in many fields of chemistry interpret author terminology to register compounds
Author identified this compound only as D4GlcUA-GlcNAc-
(GlcUA-GlcNAc)5-PA
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.25
Patents regularly describe substances in ambiguous ways: In WO 2007089907, this “desired product”
is fully
characterized
CAS RN 203796-03-6
April 21, 2011
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Relatively new substance classes can be registered
Metal-organic frameworks show great potential for
capture of H2
or CO2
or in other gas separation
processes
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.27
CAS REGISTRY substances are enhanced with spectra, numeric properties, tags, and published sources Spectra
•
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 2010
Numeric
•
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.)
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.28
Chemical libraries are the second-largest source of new moleculesWhat 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 characteristics
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.29
Chemical catalogs with products “in stock”
are a growing source of new molecular descriptions
April 21, 2011
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CHEMCATS submissions are carefully checked
3-Chlorobenzoic acid, pregn-4-ene-3,20-diylidenedihydrazideCAS Registry Number 347841-26-3
April 21, 2011
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Other sources of new small molecules are national chemical regulatory inventories
April 21, 2011
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CAS scientists―biologists, chemists, and information scientists―are
substance experts with advanced degrees
•
Collectively they know 50 different languages
•
They monitor the entire range of scientific literature that contains chemical information
April 21, 2011
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CAS maintains the REGISTRY gold standard of quality substance information on a daily basis
A recent example
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.34
CAS maintains the REGISTRY gold standard of quality substance information on a daily basis
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.35
CAS maintains the REGISTRY gold standard of quality substance information on a daily basis
Substance WR319535 is the 1R, 4S
enantiomer
as drawn.
Substance WR319535 is the 1R, 4S
enantiomer
as drawn.
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.36
CAS maintains the REGISTRY gold standard of quality substance information on a daily basis
Substance WR319581 is the 1S, 4R
enantiomer
of WR319535.
Substance WR319581 is the 1S, 4R
enantiomer
of WR319535.
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.37
Bed bugs have returned
Delores Stewart displays bed bugs found in her home in Columbus, Ohio.
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.38
Bed bugs are making their way north in Ohio
http://www.bedbugdatabase.com/
April 21, 2011
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Companies are actively patenting bed bug insecticides
April 21, 2011
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Lots of recent activity
April 21, 2011
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Landscape of the research fronts shows what areas are being commercialized
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.42
Summary•
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 ensure that quality keeps up with quantity by correcting records, where necessary
April 21, 2011
CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.43