KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules
文献类型：期刊论文
| 作者 | Li, Zhaojun2; Li, Xutong1,3; Liu, Xiaohong1,4; Fu, Zunyun1,3; Xiong, Zhaoping1,4; Wu, Xiaolong1,3; Tan, Xiaoqin1,3; Zhao, Jihui1,4; Zhong, Feisheng1,3; Wan, Xiaozhe1,3 |
| 刊名 | BIOINFORMATICS
 |
| 出版日期 | 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. |
| WOS关键词 | KINASE INHIBITORS |
| 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 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/282540]  |
| 专题 | 新药研究国家重点实验室 |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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