| pubmed-article:16107156 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0009968 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0039946 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C1527148 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0681842 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C2603343 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0439243 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0887819 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0549193 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0205460 | lld:lifeskim |
| pubmed-article:16107156 | lifeskim:mentions | umls-concept:C0871161 | lld:lifeskim |
| pubmed-article:16107156 | pubmed:issue | 17 | lld:pubmed |
| pubmed-article:16107156 | pubmed:dateCreated | 2005-8-18 | lld:pubmed |
| pubmed-article:16107156 | 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. | lld:pubmed |
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| pubmed-article:16107156 | pubmed:language | eng | lld:pubmed |
| pubmed-article:16107156 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16107156 | pubmed:citationSubset | IM | lld:pubmed |
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| pubmed-article:16107156 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:16107156 | pubmed:month | Aug | lld:pubmed |
| pubmed-article:16107156 | pubmed:issn | 0022-2623 | lld:pubmed |
| pubmed-article:16107156 | pubmed:author | pubmed-author:WelchMichael... | lld:pubmed |
| pubmed-article:16107156 | pubmed:author | pubmed-author:ReichertDavid... | lld:pubmed |
| pubmed-article:16107156 | pubmed:author | pubmed-author:YooJeongsooJ | lld:pubmed |
| pubmed-article:16107156 | pubmed:author | pubmed-author:WolohanPeterP | lld:pubmed |
| pubmed-article:16107156 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:16107156 | pubmed:day | 25 | lld:pubmed |
| pubmed-article:16107156 | pubmed:volume | 48 | lld:pubmed |
| pubmed-article:16107156 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:16107156 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:16107156 | pubmed:pagination | 5561-9 | lld:pubmed |
| pubmed-article:16107156 | pubmed:dateRevised | 2010-9-20 | lld:pubmed |
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| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
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| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:meshHeading | pubmed-meshheading:16107156... | lld:pubmed |
| pubmed-article:16107156 | pubmed:year | 2005 | lld:pubmed |
| pubmed-article:16107156 | pubmed:articleTitle | QSAR studies of copper azamacrocycles and thiosemicarbazones: MM3 parameter development and prediction of biological properties. | lld:pubmed |
| pubmed-article:16107156 | pubmed:affiliation | Washington University School of Medicine, St. Louis, Missouri 63110, USA. | lld:pubmed |
| pubmed-article:16107156 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:16107156 | pubmed:publicationType | Research Support, U.S. Gov't, P.H.S. | lld:pubmed |
| pubmed-article:16107156 | pubmed:publicationType | Research Support, U.S. Gov't, Non-P.H.S. | lld:pubmed |
| pubmed-article:16107156 | pubmed:publicationType | Research Support, N.I.H., Extramural | lld:pubmed |
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| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:16107156 | lld:pubmed |
