Linked Life Data

16134938

Source:http://linkedlifedata.com/resource/pubmed/id/16134938

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
18
pubmed:dateCreated
2005-9-1
pubmed:abstractText
The combination of molecular electrostatic potential (MEP) surface properties (autocorrelation vectors) with the conventional partial least squares (PLS) analysis has been used for the prediction of the human A(3) receptor antagonist activities. Three-hundred-fifty-eight structurally diverse human A(3) receptor antagonists have been utilized to generate a novel ligand-based three-dimensional structure-activity relationship. Remarkably, our chemical library includes all 21 important chemical classes of human A(3) antagonists currently discovered, and it represents the largest molecular collection used to generate a general human A(3) antagonist structure-activity relationship. A robust quantitative model has been obtained as described by both cross-validated correlation coefficient (r(cv) = 0.81) and prediction capability (r(pred) = 0.82). The proposed MEP/PLS approach can be considered as an alternative hit identification tool in virtual screening applications.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
0022-2623
pubmed:author
pubmed:issnType
Print
pubmed:day
8
pubmed:volume
48
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5698-704
pubmed:dateRevised
2010-11-18
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as new strategy for the prediction of the activity of human A(3) adenosine receptor antagonists.
pubmed:affiliation
Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Università di Padova, via Marzolo 5, I-35131 Padova, Italy. stefano.moro@unipd.it
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't