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47
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JCISD
2000
42views more  JCISD 2000»
14 years 10 months ago
Nonparametric Regression Applied to Quantitative Structure-Activity Relationships
Pere Constans, Jonathan D. Hirst
102
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DIS
2010
Springer
14 years 9 months ago
Adapted Transfer of Distance Measures for Quantitative Structure-Activity Relationships
Quantitative structure-activity relationships (QSARs) are regression models relating chemical structure to biological activity. Such models allow to make predictions for toxicologi...
Ulrich Rückert, Tobias Girschick, Fabian Buch...
93
Voted
AAAI
2010
14 years 11 months ago
Fast Conditional Density Estimation for Quantitative Structure-Activity Relationships
Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to qua...
Fabian Buchwald, Tobias Girschick, Eibe Frank, Ste...
CIBCB
2009
IEEE
15 years 1 days ago
Application of machine learning approaches on quantitative structure activity relationships
Machine Learning techniques are successfully applied to establish quantitative relations between chemical structure and biological activity (QSAR), i.e. classify compounds as activ...
Mariusz Butkiewicz, Ralf Mueller, Danilo Selic, Er...
PROCEDIA
2010
109views more  PROCEDIA 2010»
14 years 5 months ago
Ridge regression ensemble for toxicity prediction
Traditional methods of assessing chemical toxicity of various compounds require tests on animals, which raises ethical concerns and is expensive. Current legislation may lead to a...
Marcin Budka, Bogdan Gabrys