Source:http://linkedlifedata.com/resource/pubmed/id/18007513
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Predicate | Object |
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rdf:type | |
lifeskim:mentions | |
pubmed:issue |
12
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pubmed:dateCreated |
2007-11-16
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pubmed:abstractText |
The variable Zagreb (v)M(2) index is introduced and applied to the structure-boiling point modeling of benzenoid hydrocarbons. The linear model obtained (the standard error of estimate for the fit model S(fit)=6.8 degrees C) is much better than the corresponding model based on the original Zagreb M2 index (S(fit)=16.4 degrees C). Surprisingly,the model based on the variable vertex-connectivity index (S(fit)=6.8 degrees C) is comparable to the model based on (v)M2 index. A comparative study with models based on the vertex-connectivity index, edge-connectivity index and several distance indices favours models based on the variable Zagreb (v)M2 index and variable vertex-connectivity index.However, the multivariate regression with two-, three- and four-descriptors gives improved models, the best being the model with four-descriptors (but (v)M2 index is not among them) with S(fit)=5 degrees C, though the four-descriptor model contaning (v)M2 index is only slightly inferior (S(fit)=5.3 degrees C).
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pubmed:language |
eng
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pubmed:journal | |
pubmed:citationSubset |
IM
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pubmed:chemical | |
pubmed:status |
MEDLINE
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pubmed:issn |
1420-3049
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pubmed:author | |
pubmed:issnType |
Electronic
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pubmed:volume |
9
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
1208-21
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pubmed:dateRevised |
2009-10-27
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pubmed:meshHeading |
pubmed-meshheading:18007513-Benzene Derivatives,
pubmed-meshheading:18007513-Computer Simulation,
pubmed-meshheading:18007513-Models, Chemical,
pubmed-meshheading:18007513-Quantitative Structure-Activity Relationship,
pubmed-meshheading:18007513-Terminology as Topic,
pubmed-meshheading:18007513-Transition Temperature
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pubmed:year |
2004
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pubmed:articleTitle |
On use of the variable Zagreb vM2 index in QSPR: boiling points of benzenoid hydrocarbons.
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pubmed:affiliation |
The Rugjer Boskovi? Institute, Bijenicka 54, P.O.B. 180, HR-10002 Zagreb, Croatia. sonja@irb.hr
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pubmed:publicationType |
Journal Article,
Comparative Study,
Research Support, Non-U.S. Gov't,
Validation Studies
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