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Chemical Science

Chemical Science

IF: 7.6
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Target identification among known drugs by deep learning from heterogeneous networks ?

Published:13 January 2020 DOI: 10.1039/c9sc04336e PMID: 34123272
Xiangxiang Zeng, Siyi Zhu, Weiqiang Lu, Zehui Liu, Jin Huang, Yadi Zhou, Jiansong Fang, Yin Huang, Huimin Guo, Lang Li, Bruce D. Trapp, Ruth Nussinov, Charis Eng, Joseph Loscalzo and Feixiong Cheng

Abstract

Without foreknowledge of the complete drug target information, development of promising and affordable approaches for effective treatment of human diseases is challenging. Here, we develop deepDTnet, a deep learning methodology for new target identification and drug repurposing in a heterogeneous drug–gene–disease network embedding 15 types of chemical, genomic, phenotypic, and cellular network profiles. Trained on 732 U.S. Food and Drug Administration-approved small molecule drugs, deepDTnet shows high accuracy (the area under the receiver operating characteristic curve = 0.963) in identifying novel molecular targets for known drugs, outperforming previously published state-of-the-art methodologies. We then experimentally validate that deepDTnet-predicted topotecan (an approved topoisomerase inhibitor) is a new, direct inhibitor (IC50 = 0.43 μM) of human retinoic-acid-receptor-related orphan receptor-gamma t (ROR-γt). Furthermore, by specifically targeting ROR-γt, topotecan reveals a potential therapeutic effect in a mouse model of multiple sclerosis. In summary, deepDTnet offers a powerful network-based deep learning methodology for target identification to accelerate drug repurposing and minimize the translational gap in drug development.

Substances (8)

Materials
Procduct Name CAS Molecular Formula Supplier Price
Tazarotene 118292-40-3 C21H21NO2S 363 suppliers $12.00-$2194.50
Tazarotene 118292-40-3 C21H21NO2S 363 suppliers $12.00-$2194.50
Tazarotene 118292-40-3 C21H21NO2S 363 suppliers $12.00-$2194.50
Tazarotene 118292-40-3 C21H21NO2S 363 suppliers $12.00-$2194.50
DICYCLOMINE HYDROCHLORIDE 67-92-5 C19H36ClNO2 130 suppliers $20.00-$3326.40
DICYCLOMINE HYDROCHLORIDE 67-92-5 C19H36ClNO2 130 suppliers $20.00-$3326.40
DICYCLOMINE HYDROCHLORIDE 67-92-5 C19H36ClNO2 130 suppliers $20.00-$3326.40
DICYCLOMINE HYDROCHLORIDE 67-92-5 C19H36ClNO2 130 suppliers $20.00-$3326.40

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