Linked Life Data

20945869

Source:http://linkedlifedata.com/resource/pubmed/id/20945869

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2010-11-24
pubmed:abstractText
The database PubChem was classified using 42 integer value descriptors of molecular structure, here called molecular quantum numbers (MQNs), which count atoms and bond types, polar groups, and topological features. Principal component analysis of the MQN data set shows that PubChem compounds occupy a partially filled elliptical cone in the (PC1,PC2,PC3) space whose axis is the first principal component PC1 (65% variability) representing molecular size, and the ellipse axes are PC2 (18% variability, representing structural flexibility) and PC3 (7% variability, representing polarity). A visual overview of PubChem is provided by color-coded representations of the (PC2,PC3) plane. The MQNs form a scalar fingerprint which can be used to measure the similarity between pairs of molecules and enable ligand-based virtual screening, as illustrated for the enrichment of bioactives from the DUD data set from PubChem. An MQN-annotated version of PubChem with an MQN-similarity search tool is available at www.gdb.unibe.ch .
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1549-960X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
22
pubmed:volume
50
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1924-34
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
A searchable map of PubChem.
pubmed:affiliation
Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't