Published in
Royal Society of Chemistry, RSC Advances, 31(7), p. 19007-19018, 2017
DOI: 10.1039/c6ra28442f
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Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues
Journal article published in 2017 by
Ning Wang,
Chen Huang,
Jie Dong 
,
Zhi-Jiang Yao,
Min-Feng Zhu,
Zhen-Ke Deng,
Ben Lv,
Ai-Ping Lu,
Alex F. Chen,
Dong-Sheng Cao
,
Zhi-Jiang Yao,
Min-Feng Zhu,
Zhen-Ke Deng,
Ben Lv,
Ai-Ping Lu,
Alex F. Chen,
Dong-Sheng Cao
This paper is made freely available by the publisher.
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Abstract
A relatively larger dataset consisting of 970 compounds was collected. Classification RF models were established based on different training sets and different descriptors. model validation and evaluation.