Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues
Ningning Wang, Chen Huang, Jie Nan Dong, Zhi‐Jiang Yao, Minfeng Zhu, Zhen‐Ke Deng, Ben Lv, Aiping Lü, Alex F. Chen, Dongsheng Cao · RSC Advances · 2017
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.