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publication name Predicting Biological Activity of 2,4,6-trisubstituted 1,3,5-triazines Using Random Forest
Authors Ahmed H Abu El-Atta, MI Moussa, Aboul Ella Hassanien
year 2014
keywords
journal
volume Not Available
issue Not Available
pages Not Available
publisher Not Available
Local/International International
Paper Link http://link.springer.com/chapter/10.1007/978-3-319-08156-4_11
Full paper download
Supplementary materials Not Available
Abstract

This paper presents an approach to predict the activity of analogues of 2,4,6-trisubstituted 1,3,5-triazines as cannabinoid receptor (CB2) agonists using random forest technique. We compute twenty molecular descriptors for a data set of 58 analogues for the component, and depending on values of these descriptors we train random forest to find a relation between biological activity and molecular structure of analogues. The results obtained by random forest were compared with the decision tree and support vector machine classifiers and the random forest has 100% overall predicting accuracy and for decision tree and support vector machine were 93% and 67% respectively.

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