Linked Life Data

16769234

Source:http://linkedlifedata.com/resource/pubmed/id/16769234

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2007-3-12
pubmed:abstractText
Genetic algorithms (GA) were used to develop specific technetium metal-ligand force field parameters for the MM3 force field. These parameters were developed using automated procedures within the program FFGenerAtor from a combination of crystallographic structures and ab initio calculations. These new parameters produced results in good agreement with experiment when tested against a blind validation set. To illustrate the utility of these new force field parameters, quantitative structure-activity relationship (QSAR) models were developed to predict the P-glycoprotein uptake (log10 VI) of a series of hexakis(areneisonitrile)technetium(I) complexes and to predict their biodistribution. The log10 VI QSAR model, built using a training set of 16 Tc(I) isonitrile complexes, exhibited a correlation between the experimental log10 VI and 5 simple descriptors as follows: r2 = 0.94, q2 = 0.93. When applied to an external test set of six Tc(I) isonitrile complexes, the QSAR preformed with great accuracy q2 = 0.78 based on a leave-one-out cross-validation analysis. Further QSAR models were developed to predict the biodistribution of the same set of Tc(I) isonitrile complexes; a QSAR model to predict hepatic uptake exhibited a correlation between the experimental log10(Blood/Liver) with six simple descriptors as follows: r2 = 0.97, q2 = 0.96. A QSAR model to predict renal uptake exhibited a correlation between the experimental log10(Blood/Kidney) and six simple descriptors as follows: r2 = 0.85, q2 = 0.82. When applied to the external test set the QSAR models preformed with great accuracy, q2 = 0.78 and 0.56, respectively.
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1093-3263
pubmed:author
pubmed:issnType
Print
pubmed:volume
25
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
616-32
pubmed:dateRevised
2007-12-3
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Molecular modeling of hexakis(areneisonitrile)technetium(I), tricarbonyl eta5 cyclopentadienyl technetium and technetium(V)-oxo complexes: MM3 parameter development and prediction of biological properties.
pubmed:affiliation
Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO 63110, USA.
pubmed:publicationType
Journal Article, Research Support, N.I.H., Extramural