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Multivariate Structure‐Activity Relationships Analysis of Fungicidal and Herbicidal Thiolcarbamates Using Partial Least Squares Method

 

作者: Yoshikatsu Miyashita,   Hiroyuki Ohsako,   Chiyozo Takayama,   Shin‐Ichi Sasaki,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1992)
卷期: Volume 11, issue 1  

页码: 17-22

 

ISSN:0931-8771

 

年代: 1992

 

DOI:10.1002/qsar.19920110103

 

出版商: WILEY‐VCH Verlag

 

关键词: PLS;multivariate QSAR;fungicidal and herbicidal activities;thiolcarbamates

 

数据来源: WILEY

 

摘要:

AbstractEighty‐three thiolcarbamates 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 thiolcarbamates 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 b

 

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