Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Exhaustive Parallel Conformational Search of Pyrethroids and Structure Similarity Study
Hiroshi CHUMANMami KARASAWAMikio SASAKIUmpei NAGASHIMA
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1998 Volume 4 Issue 4 Pages 143-156

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Abstract

An exhaustive conformational search of typical pyrethroids shown in Figure 1 was carried out by a systematic search algorithm enhanced by PVM. A unique common structure between these compounds was obtained as their bioactive conformation from the result of the search. The result is summarized in Table 2. Structure similarity between these compounds was studied by several similarity measures introduced here One of the measures, Tanimoto coefficient derived from the distance matrix, discriminated two subtypes of pyrethroids suggested by the QSAR study, as summarized in Table 4.

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© Society of Computer Chemistry, Japan
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