Pattern recognition and neural networks applied to structure-activity relationships of neolignans tested againstLeishmania amazonensis using quantum chemical and topological descriptors

2003 ◽  
Vol 95 (3) ◽  
pp. 295-302 ◽  
Author(s):  
Maria Cristina Andreazza Costa ◽  
Lauro Euclides Soares Barata ◽  
Bartira Rossi- Bergmann ◽  
Yuji Takahata
Keyword(s):  
Neural Networks ◽  
Pattern Recognition ◽  
Quantum Chemical ◽  
Topological Descriptors ◽  
Structure Activity Relationships ◽  
Structure Activity

A Quantum Chemical Study of "Light-Dependent Herbicides"

1993 ◽  
Vol 48 (3-4) ◽  
pp. 345-349 ◽  
Author(s):  
T. Akagi ◽  
N. Sakashita
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Similarity ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Structural Features ◽  
Molecular Field ◽  
Structure Activity Relationships ◽  
Structure Activity

Common structural features were investigated for “light-dependent herbicides” (LDH s, also called peroxidizing or photobleaching herbicides). Quantum chemical calculations of 143 herbicidal compounds revealed that LUMO levels of LDH s were similar and strikingly low. Using the LUMO position as an anchor, presumably known structure-activity relationships could be explained. Overall molecular similarity between oxyfluorfen and chlorophthalim was examined by molecular field fitting. The result supported LUMO position correspondence.

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