MULTIVARIATE STRUCTURE-ACTIVITY-RELATIONSHIPS ANALYSIS OF FUNGICIDAL AND HERBICIDAL THIOCARBAMATES USING PARTIAL LEAST-SQUARES METHOD

被引：13

作者：

MIYASHITA, Y ^{[1
]}

OHSAKO, H ^{[1
]}

TAKAYAMA, C ^{[1
]}

SASAKI, S ^{[1
]}

机构：

[1] SUMITOMO CHEM CO LTD,TAKARAZUKA RES CTR,AGR SCI RES LAB,TAKARAZUKA 665,JAPAN

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1992年 / 11卷 / 01期

关键词：

PLS; MULTIVARIATE QSAR; FUNGICIDAL AND HERBICIDAL ACTIVITIES; THIOLCARBAMATES;

D O I：

10.1002/qsar.19920110103

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Eighty-three thiocarbamates with fungicidal and herbicidal activities have been analyzed by a partial least squares (PLS) method. A three component PLS2 model based on 5 physicochemical descriptors explains 75.6% of the fungicidal and herbicidal activity data and is highly significant according to the leave-one-out procedure. The interpretation of structural requirements for the compounds with both more potent fungicidal and herbicidal activities is quite easy. Candidate thiocarbamates with both fungicidal and herbicidal activities were proPosed based on the PLS2 model. The PLS2 method has a great advantage that it can handle structural descriptor data X and multivariate activity data Y and get a total picture of relationships between X and Y blocks.

引用

页码：17 / 22

页数：6

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