Linked Life Data

15139758

Source:http://linkedlifedata.com/resource/pubmed/id/15139758

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2004-5-13
pubmed:abstractText
The recently introduced GRid-INdependent Descriptors (GRIND) were designed to provide a suitable description of a series of ligands for 3D-QSAR studies not requiring the spatial superimposition of their structures. Despite the proven usefulness of the method, it was recognized that the original GRIND failed to describe appropriately the shape of the ligand molecules, which in some cases plays a major role in ligand-receptor binding. For this reason, the original descriptors have been enhanced with the addition of a molecular shape description based on the local curvature of the molecular surface. The integration of this description into the GRIND allows the generation of 3D-QSAR models able to identify both favorable and unfavorable shape complementarity in a simple and alignment-independent way. The usefulness of the new GRIND-shape description in 3D-QSAR is illustrated using two structure-activity studies: one performed on a set of xanthine-like antagonists of the A(1) adenosine receptor; another performed on a series of Plasmodium falciparum plasmepsin II inhibitors.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
May
pubmed:issn
0022-2623
pubmed:author
pubmed:issnType
Print
pubmed:day
20
pubmed:volume
47
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2805-15
pubmed:dateRevised
2010-11-18
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Incorporating molecular shape into the alignment-free Grid-Independent Descriptors.
pubmed:affiliation
Research Unit on Biomedical Informatics (GRIB), IMIM, Universitat Pompeu Fabra, C/Dr. Aiguader, 80, E-08003 Barcelona, Spain.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't