Linked Life Data

8246225

Source:http://linkedlifedata.com/resource/pubmed/id/8246225

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
23
pubmed:dateCreated
1994-1-6
pubmed:abstractText
The Voronoi approach has been used to obtain a three-dimensional model for the binding of the cocaine analogues at the cocaine receptor site. The method has been used to determine the geometric details and the physicochemical properties of the binding regions in the receptor site. With only eight compounds in the training set, the Voronoi site model, consisting of four regions, not only fully explains the binding affinity of the input compounds but is also successful in correctly predicting another eight compounds of the test set. The phenyl substituent at the 3-position of the tropane ring of cocaine was found to be the most significant functionality relevant for activity, while moderate contribution results from the hydrophobic interactions of the tropane ring with the binding regions. Some of the problems associated with the approach are discussed, and we report a new procedure for evaluating the validity of the model obtained from our approach.
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
0022-2623
pubmed:author
pubmed:issnType
Print
pubmed:day
12
pubmed:volume
36
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
3572-9
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
1993
pubmed:articleTitle
Analysis of cocaine receptor site ligand binding by three-dimensional Voronoi site modeling approach.
pubmed:affiliation
College of Pharmacy, University of Michigan, Ann Arbor 48109.
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, P.H.S.