Linked Life Data

18393490

Source:http://linkedlifedata.com/resource/pubmed/id/18393490

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2008-4-28
pubmed:abstractText
A novel pharmacophore descriptor Flexophore is presented, which considers molecular flexibility when comparing descriptor similarities. The descriptor is a complete reduced graph of the underlying molecule. Its nodes are represented by enhanced MM2 atom types, while the edge descriptions encode the molecular flexibility by means of a histogram of node distances in a diverse conformer distribution. For comparing two descriptor nodes, a statistical function derived from the Cambridge Crystallographic Database is implemented. To assess the capability of the descriptor to describe the bioactivity space, 350 test data sets with 1000 molecules each are compiled. The data sets were spiked with molecules active on one of 18 different targets. In 175 of the 350 data sets, all molecules chemically similar to the query molecules were removed. Virtual screening on these data sets showed that the Flexophore descriptor detects active molecules despite chemical dissimilarity, whereas the results for the screening of the complete data sets show enrichments comparable to chemical fingerprint descriptors. The diversity analysis of the enriched compounds demonstrates that the Flexophore descriptor describes the chemical space orthogonal to chemical fingerprint descriptors.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
48
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
797-810
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Flexophore, a new versatile 3D pharmacophore descriptor that considers molecular flexibility.
pubmed:affiliation
Department of Research Informatics, Actelion Ltd., Gewerbestrasse 16, CH-4123 Allschwil, Switzerland.
pubmed:publicationType
Journal Article