Quantitative structure-activity relationship (QSAR) study of new fluorovinyloxyacetamides

Doo Ho Cho, Sung Kwang Lee, Bum Tae Kim, Kyoung Tai No

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

Quantitative Structure-Activity Relationship (QSAR) have been established of 57 fluorovinyloxyacetamides compounds to correlate and predict EC50 values. Genetic algorithm (GA) and multiple linear regression analysis were used to select the descriptors and to generate the equations that relate the structural features to the biological activities. This equation consists of three descriptors calculated from the molecular structures with molecular mechanics and quantum-chemical methods. The results of MLR and GA show that dipole moment of z-axis, radius of gyration and logP play an important role in growth inhibition of barnyard grass.

Original languageEnglish
Pages (from-to)388-394
Number of pages7
JournalBulletin of the Korean Chemical Society
Volume22
Issue number4
Publication statusPublished - 2001 Apr 20

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Genetic algorithms
Molecular mechanics
Dipole moment
Bioactivity
Linear regression
Regression analysis
Molecular structure

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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abstract = "Quantitative Structure-Activity Relationship (QSAR) have been established of 57 fluorovinyloxyacetamides compounds to correlate and predict EC50 values. Genetic algorithm (GA) and multiple linear regression analysis were used to select the descriptors and to generate the equations that relate the structural features to the biological activities. This equation consists of three descriptors calculated from the molecular structures with molecular mechanics and quantum-chemical methods. The results of MLR and GA show that dipole moment of z-axis, radius of gyration and logP play an important role in growth inhibition of barnyard grass.",
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Quantitative structure-activity relationship (QSAR) study of new fluorovinyloxyacetamides. / Cho, Doo Ho; Lee, Sung Kwang; Kim, Bum Tae; No, Kyoung Tai.

In: Bulletin of the Korean Chemical Society, Vol. 22, No. 4, 20.04.2001, p. 388-394.

Research output: Contribution to journalArticle

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