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2017 ; 8
(35
): 58494-58503
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iATC-mHyb: a hybrid multi-label classifier for predicting the classification of
anatomical therapeutic chemicals
#MMPMID28938573
Cheng X
; Zhao SG
; Xiao X
; Chou KC
Oncotarget
2017[Aug]; 8
(35
): 58494-58503
PMID28938573
show ga
Recommended by the World Health Organization (WHO), drug compounds have been
classified into 14 main ATC (Anatomical Therapeutic Chemical) classes according
to their therapeutic and chemical characteristics. Given an uncharacterized
compound, can we develop a computational method to fast identify which ATC class
or classes it belongs to? The information thus obtained will timely help
adjusting our focus and selection, significantly speeding up the drug development
process. But this problem is by no means an easy one since some drug compounds
may belong to two or more than two ATC classes. To address this problem, using
the DO (Drug Ontology) approach based on the ChEBI (Chemical Entities of
Biological Interest) database, we developed a predictor called iATC-mDO.
Subsequently, hybridizing it with an existing drug ATC classifier, we constructed
a predictor called iATC-mHyb. It has been demonstrated by the rigorous
cross-validation and from five different measuring angles that iATC-mHyb is
remarkably superior to the best existing predictor in identifying the ATC classes
for drug compounds. To convenience most experimental scientists, a user-friendly
web-server for iATC-mHyd has been established at
http://www.jci-bioinfo.cn/iATC-mHyb, by which users can easily get their desired
results without the need to go through the complicated mathematical equations
involved.