Source:http://linkedlifedata.com/resource/pubmed/id/17081758
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Predicate | Object |
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rdf:type | |
lifeskim:mentions | |
pubmed:issue |
2
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pubmed:dateCreated |
2006-12-15
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pubmed:abstractText |
In this work we report a QSAR model that discriminates between chemically heterogeneous classes of anticoccidial and non-anticoccidial compounds. For this purpose we used the Markovian Chemicals in silico Design (MARCH-INSIDE) approach J. Mol. Mod.2002, 8, 237-245; J. Mol. Mod.2003, 9, 395-407]. Linear discriminant analysis allowed us to fit the discriminant function. This function correctly classifies 86.67% of anticoccidial compounds and 96.23% of inactive compounds in the training series. Overall classification is 94.12%. We validated the model by means of an external predicting series, with 86.96% of global predictability. Remarkably, the present model is based on topological as well as configuration-dependent molecular descriptors. Therefore, the model performs timely calculations and allows discrimination between Z/E and chiral isomers. Finally, to exemplify the use of the model in practice we report the prediction and experimental assay of trans-2-(2-nitrovinyl)furan. It is notable that lesion control was 72.86% at mg/kg of body weight with respect to 60% at 125 mg/kg for amprolium (control drug). The back-projection map for this compound predicts a high level of importance for the double bond and for the nitro group in the trans position. We conclude that the MARCH-INSIDE approach enables the accurate fast track identification of anticoccidial hits. Moreover, trans-2-(2-nitrovinyl)furan seems to be a promising drug for the treatment of coccidiosis.
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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:month |
Jan
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pubmed:issn |
0968-0896
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pubmed:author | |
pubmed:issnType |
Print
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pubmed:day |
15
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pubmed:volume |
15
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
962-8
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pubmed:meshHeading |
pubmed-meshheading:17081758-Animals,
pubmed-meshheading:17081758-Body Weight,
pubmed-meshheading:17081758-Chickens,
pubmed-meshheading:17081758-Coccidiostats,
pubmed-meshheading:17081758-Eimeria tenella,
pubmed-meshheading:17081758-Female,
pubmed-meshheading:17081758-Furans,
pubmed-meshheading:17081758-Models, Molecular,
pubmed-meshheading:17081758-Quantitative Structure-Activity Relationship,
pubmed-meshheading:17081758-Reproducibility of Results,
pubmed-meshheading:17081758-Vinyl Compounds
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pubmed:year |
2007
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pubmed:articleTitle |
QSAR study of anticoccidial activity for diverse chemical compounds: prediction and experimental assay of trans-2-(2-nitrovinyl)furan.
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pubmed:affiliation |
Department of Organic Chemistry & Institute of Industrial Pharmacy, Faculty of Pharmacy, University of Santiago de Compostela, Santiago 15782, Spain. gonzalezdiazh@yahoo.es
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pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
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