scholarly journals Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

2013 ◽  
Vol 5 (1) ◽  
Author(s):  
Sereina Riniker ◽  
Gregory A Landrum
Keyword(s):  
Machine Learning ◽  
Learning Methods ◽  
Molecular Fingerprints ◽  
Machine Learning Methods ◽  
Similarity Maps ◽  
Visualization Strategy

In silicoestimation of chemical aquatic toxicity on crustaceans using chemical category methods

2018 ◽  
Vol 20 (9) ◽  
pp. 1234-1243 ◽  
Author(s):  
Qianqian Cao ◽  
Lin Liu ◽  
Hongbin Yang ◽  
Yingchun Cai ◽  
Weihua Li ◽  
...  
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
Aquatic Toxicity ◽  
Learning Methods ◽  
Molecular Fingerprints ◽  
Machine Learning Methods ◽  
Acute Aquatic Toxicity

A series ofin silicomodels were developed to estimate chemical acute aquatic toxicity on crustaceans using machine learning methods combined with molecular fingerprints.

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