MEXA goes CAMD — Computer-aided molecular design for physical property model building

2008 ◽  
pp. 733-738 ◽  
Author(s):  
André Bardow ◽  
Sven Kossack ◽  
Ernesto Kriesten ◽  
Wolfgang Marquardt
Keyword(s):  
Model Building ◽  
Molecular Design ◽  
Physical Property ◽  
Computer Aided ◽  
Property Model

Managing Uncertainty on the Integration of Safety and Health Indexes in Computer-Aided Molecular Design

2017 ◽  
Vol 56 (37) ◽  
pp. 10413-10427 ◽  
Author(s):  
Joon Yoon Ten ◽  
Lik Yin Ng ◽  
Mimi H. Hassim ◽  
Denny K. S. Ng ◽  
Nishanth G. Chemmangattuvalappil
Keyword(s):  
Molecular Design ◽  
Safety And Health ◽  
Computer Aided

Workshop 1.6 QSAR and related procedures for prescreening and predicting potential endocrine-active compounds

2004 ◽  
Vol 76 (10) ◽  
pp. 1927-1931
Author(s):  
T. Fujita
Keyword(s):  
In Silico ◽  
Model Building ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Prediction ◽  
Quantitative Structure ◽  
Activity Data ◽  
Endocrine Activity ◽  
The Past ◽  
Structure Activity ◽  
Computer Aided

This workshop has been organized to cover various quantitative structure-activity relationship (QSAR) and computer aided procedures currently carried out for the prediction of the endocrine activity of unknown compounds. Each of the procedures has own scope as well as limitations. It seems inappropriate to consider that a single quantitative prediction model derived from each of these procedures could solve the entire issue. Because the model building is highly dependent on the data/knowledge about endocrine activity of a large number of existing compounds accumulated to date and the data/knowledge are growing constantly, the model has a destiny to be amended “forever ”as the structure-activity data of newly synthesized compounds are accumulated. The skepticism about in silico and QSAR procedures put forward in the past is likely to be cleared at least to some extent if not entirely by participating in this workshop.

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