CAS REGISTRY: Maintaining the Gold Standard

CAS REGISTRYSM: Maintaining the Gold Standard

Roger Schenck CAS MarketingSpring 2011 ACS Meeting

April 20, 2011

CAS is a division of the American Chemical Society. Copyright 2011 American Chemical Society. All rights reserved.2

Agenda• 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 20, 2011


A short quiz: How well do you know your substances?

Primates, guinea pigs, and some fruit-eating bats are the only creatures that cannot synthesize this macro nutrient. What is…?

Q:L-Ascorbic acid, Vitamin C

A:

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Many times stronger than steel with only 1/6 the weight, this has been proposed as the material for a space elevator. What is it?

Q:Carbon nanotube

A:

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What substance would be “death by chocolate” for your dog?

Q:Theobromine

A:

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What substance causes the black ears and paws of Siamese cats and Himalyan rabbits?

Q:Tyrosinase

A:

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CAS calls it 3,4,4,5-tetramethyl-2,5-cyclohexadien-1-one. What is one trivial name for this substance?

Q:Penguinone

A:

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What well-known politician published a paper on this substance in 1952?

Q:

A:

Margaret Thatcher

(M. H. Roberts)

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How do you make a zombie?

Q:Tetrodotoxin

A:

April 20, 2011


ACS 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 supports the mission of the ACS

April 20, 2011


CAS develops the world’s best chemistry databases

April 20, 2011


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 20, 2011


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 20, 2011


No 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 dissertations

April 20, 2011


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

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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

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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

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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

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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%

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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

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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

April 20, 2011


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

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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

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For complex chemistry, CAS chemists classify substance information and verify graphical processes and structures

2. Create registration record1. Review reaction and structure

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CAS chemists interpret when compounds are described in terms other than singular structures or names

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Since 1997, patents have provided more new small molecules than 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 20, 2011


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

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Patents regularly describe substances in ambiguous ways: In WO 2007089907, this “desired product”

is fully

characterized

CAS RN 203796-03-6

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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

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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.)

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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

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Chemical catalogs with products “in stock”

are a growing source of new molecular descriptions

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Other sources of new small molecules are national chemical regulatory inventories

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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

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CAS maintains the REGISTRY gold standard of quality substance information on a daily basis

A recent example

April 20, 2011



April 20, 2011



Substance WR319535 is the 1R, 4S enantiomer as drawn.

Substance WR319535 is the 1R, 4S enantiomer as drawn.

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Substance WR319581 is the 1S, 4R enantiomer of WR319535

Substance WR319581 is the 1S, 4R enantiomer of WR319535

April 20, 2011


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 ensures that quality keeps up with quantity by correcting records, where necessary

April 20, 2011


CAS REGISTRY: Maintaining the Gold Standard

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