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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
17
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pubmed:dateCreated |
2005-8-18
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pubmed:abstractText |
Genetic algorithms (GA) were used to develop specific copper metal-ligand force field parameters for the MM3 force field, from a combination of crystallographic structures and ab initio calculations. These new parameters produced results in good agreement with experiment and previously reported copper metal-ligand parameters for the AMBER force field. The MM3 parameters were then used to develop several quantitative structure-activity relationship (QSAR) models. A successful QSAR for predicting the lipophilicity (log P(ow)) of several classes of Cu(II)-chelating ligands was built using a training set of 32 Cu(II) radiometal complexes and 6 simple molecular descriptors. The QSAR exhibited a correlation between the predicted and experimental log P(ow) with an r(2) = 0.95, q(2) = 0.92. When applied to an external test set of 11 Cu(II) complexes, the QSAR preformed with great accuracy; r(2) = 0.93 and a q(2) = 0.91 utilizing a leave-one-out cross-validation analysis. Additional QSAR models were developed to predict the biodistribution of a smaller set of Cu(II) bis(thiosemicarbazone) complexes.
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pubmed:grant |
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pubmed:commentsCorrections |
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-11216519,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-11405653,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-11559086,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-11924740,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-11935349,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-12369880,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-12630850,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-1354751,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-14998334,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-15158808,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-15588098,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-2342070,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-3794813,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-4037304,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-6094812,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-7392035,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-8258822,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-8523125,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-9004284,
http://linkedlifedata.com/resource/pubmed/commentcorrection/16107156-9225812
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Aug
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pubmed:issn |
0022-2623
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:day |
25
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pubmed:volume |
48
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
5561-9
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pubmed:dateRevised |
2010-9-20
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pubmed:meshHeading |
pubmed-meshheading:16107156-Animals,
pubmed-meshheading:16107156-Aza Compounds,
pubmed-meshheading:16107156-Chelating Agents,
pubmed-meshheading:16107156-Copper,
pubmed-meshheading:16107156-Crystallography, X-Ray,
pubmed-meshheading:16107156-Humans,
pubmed-meshheading:16107156-Macrocyclic Compounds,
pubmed-meshheading:16107156-Models, Biological,
pubmed-meshheading:16107156-Molecular Structure,
pubmed-meshheading:16107156-Quantitative Structure-Activity Relationship,
pubmed-meshheading:16107156-Rats,
pubmed-meshheading:16107156-Thiosemicarbazones,
pubmed-meshheading:16107156-Tissue Distribution
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pubmed:year |
2005
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pubmed:articleTitle |
QSAR studies of copper azamacrocycles and thiosemicarbazones: MM3 parameter development and prediction of biological properties.
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pubmed:affiliation |
Washington University School of Medicine, St. Louis, Missouri 63110, USA.
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pubmed:publicationType |
Journal Article,
Research Support, U.S. Gov't, P.H.S.,
Research Support, U.S. Gov't, Non-P.H.S.,
Research Support, N.I.H., Extramural
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