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Complementarity

between public and commercial databases: New
opportunities in medicinal chemistry informatics

Author(s):

Southan, C
(Southan, Christopher)
1
;
Varkonyi, P
(Varkonyi, Peter)
1
;
Muresan, S
(Muresan,
Sorel)
1


Source:

CURRENT TOPICS IN MEDICINAL CHEMISTRY


Volume:

7


Issue:

15


Pages:

1502
-
1508


DOI:

10.2174/156802607782194761


Published:

2007

Times Cited:

14

(from Web of Science)

Cited References:

33

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Abstract:

The last two years have seen a dramatic expansion

in public cheminformatics, as
exemplified by the approximate five
-
fold growth of PubChem from over 50 contributing data sources.
Consequently, medicinal chemists who were hitherto limited to commercial databases now also have
access to public sources that

they can download and/or query directly over the Web. The range of
public sources, particularly where they link out to structured bioinformatic and biological data, already
offer utilities that have no commercial equivalent. This work reviews compound con
tent comparisons
between selected public and commercial databases that capture bioactive content. We focused
particularly on those that specify relationships between compounds and their protein targets. Our
stringent filtering produced lower unique compoun
d numbers than those reported for individual
databases and thereby facilitated standardised comparisons of content. The resultant matrix shows the
pairwise comparison of each database and selected subsets. Overall, this showed an unexpected
degree of non
-
o
verlap, thereby emphasising the complementarity gained from combining public and
commercial sources. This conclusion is supported by a Venn
-
type analysis of GVKBIO, WOMBAT (both
commercial) and PubChem (public). These databases show not only overlap but al
so unique bioactive
content in each case because of their different strategies for source selection and data collection.

Accession Number:

WOS:000251582400009

Document Type:

Review

Language:

English

KeyWords Plus:

DRUG DISCOVERY; BIOINFORMATICS;
CH
EMOINFORMATICS
; RESOURCES;
LIBRARIES

Reprint Address:

Muresan, S (reprint author), AstraZeneca R&D, Global Cpds Sci, Pepparedsleden 1,
S
-
43183 Molndal, Sweden.

Addresses:


1. AstraZeneca R&D, Global Cpds Sci, S
-
43183 Molndal, Sweden

E
-
mail Address:

sorel.muresan@astrazeneca.com


Publisher:

BENTHAM SCIENCE PUBL LTD, EXECUTIVE STE Y26, PO BOX 7917, SAIF ZONE, 1200
BR SHARJAH, U ARAB EMIRATES

Web of Science Categories:

Chemistry, Medicinal

Researc
h Areas:

Pharmacology & Pharmacy

IDS Number:

240IX

ISSN:

1568
-
0266