Molecular Descriptors Family on Structure-Activity Relationships: Modeling Herbicidal Activity of Substituted Triazines Class
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CONTRIBUTORS:
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JOURNAL:
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Bulletin of University of Agricultural Sciences and Veterinary Medicine - Agriculture,
62(1),
35 -
40.
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YEAR:
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2006
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PUB TYPE:
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Journal Article
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SUBJECT(S):
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chemistry - biochemistry; chemistry - computational; chemistry - organic; engineering - agriculture; informatics - models implementation; mathematics - modeling
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DISCIPLINE:
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Biochemistry
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HTTP:
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http://lori.academicdirect.org/works/?id=61
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LANGUAGE:
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English
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PUB ID:
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103-435-976
(Last edited on
2007/07/06 08:41:52 GMT-6)
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SPONSOR(S):
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ABSTRACT:
Herbicidal activity of a set of thirty 1,3,5-substituted-triazines were studied using an original structure-activity relationships approach. The cross-validation leave-one-out correlation score, the training vs. test analysis, and the model stability sustained the prediction ability of the best performing multi-varied model with four variables.
The comparison with the previous reported model was performed by the use of correlated correlation analysis.
The obtained multi-varied MDF-SAR model with four-descriptors shows that the herbicidal activity of 1,3,5- substituted-triazines is of geometrical and topological nature and is strongly depended on partial charges and number of directly bonded hydrogen’s.
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