Linked Life Data

17718714

Source:http://linkedlifedata.com/resource/pubmed/id/17718714

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
3
pubmed:dateCreated
2007-8-27
pubmed:abstractText
We analyze 558 compounds with selectivity against members of different protein families using two-dimensional molecular fingerprint methods. The calculations target compounds selective for 13 targets belonging to three families. These compound sets were especially designed for selectivity studies. The identification of compounds displaying different selectivity patterns against related protein targets is a prerequisite for chemical genetics and genomics applications to specifically interfere with functions of individual members of protein families. Thus far, computational methods have only little impact on the search for selective compounds. This is in part due to the fact that selectivity is more difficult to study computationally than activity because selectivity analysis requires the evaluation of compounds binding to multiple targets. Here, we investigate the ability of state-of-the-art two-dimensional molecular fingerprints to detect compounds having different selectivity. The results of systematic similarity search calculations reveal that two-dimensional fingerprints are capable of identifying compounds having different selectivity against closely related target proteins, although fingerprints were originally not developed for such applications. In addition to target-selective molecules, fingerprints are also found to preferentially recognize compounds that are active at the target family level. Our findings suggest that similarity methods should merit further exploration in the study of compound selectivity across target families.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1747-0277
pubmed:author
pubmed:issnType
Print
pubmed:volume
70
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
195-205
pubmed:dateRevised
2007-11-7
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Methods for computer-aided chemical biology. Part 2: Evaluation of compound selectivity using 2D molecular fingerprints.
pubmed:affiliation
Department of Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't