KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules

doi:10.1093/bioinformatics/btz519

	KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules
	Li, Zhaojun 2; Li, Xutong 1,3; Liu, Xiaohong 1,4; Fu, Zunyun 1,3; Xiong, Zhaoping 1,4; Wu, Xiaolong 1,3; Tan, Xiaoqin 1,3; Zhao, Jihui 1,4; Zhong, Feisheng 1,3; Wan, Xiaozhe 1,3
刊名	BIOINFORMATICS
	2019-12-15
卷号	35 期号:24 页码:5354-5356
ISSN号	1367-4803
DOI	10.1093/bioinformatics/btz519
通讯作者	Jiang, Hualiang(hljiang@simm.ac.cn) ; Zheng, Mingyue(myzheng@simm.ac.cn)
英文摘要	Motivation: The large-scale kinome-wide virtual profiling for small molecules is a daunting task by experimental and traditional in silico drug design approaches. Recent advances in deep learning algorithms have brought about new opportunities in promoting this process. Results: KinomeX is an online platform to predict kinome-wide polypharmacology effect of small molecules based solely on their chemical structures. The prediction is made by a multi-task deep neural network model trained with over 140 000 bioactivity data points for 391 kinases. Extensive computational and experimental validations have been performed. Overall, KinomeX enables users to create a comprehensive kinome interaction network for designing novel chemical modulators, and is of practical value on exploring the previously less studied or untargeted kinases.
资助项目	National Natural Science Foundation of China[81773634] ; National Science & Technology Major Project 'Key New Drug Creation and Manufacturing Programme', China[2018ZX09711002] ; 'Personalized Medicines-Molecular Signature-based Drug Discovery and Development', Strategic Priority Research Programme of the Chinese Academy of Sciences[XDA12050201]
WOS关键词	KINASE INHIBITORS
WOS研究方向	Biochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics
语种	英语
出版者	OXFORD UNIV PRESS
WOS记录号	WOS:000509361200049
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/282540]
专题	中国科学院上海药物研究所
通讯作者	Jiang, Hualiang; Zheng, Mingyue
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.Dezhou Univ, Sch Informat Management, Dezhou 253023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Li, Zhaojun,Li, Xutong,Liu, Xiaohong,et al. KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules[J]. BIOINFORMATICS,2019,35(24):5354-5356.
APA	Li, Zhaojun.,Li, Xutong.,Liu, Xiaohong.,Fu, Zunyun.,Xiong, Zhaoping.,...&Zheng, Mingyue.(2019).KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules.BIOINFORMATICS,35(24),5354-5356.
MLA	Li, Zhaojun,et al."KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules".BIOINFORMATICS 35.24(2019):5354-5356.