Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds

doi:10.1002/jcc.26786

	Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds
	Qian, Ying 1; Li, Xuelian 1; Wu, Jian 1; Zhou, Aimin 1; Xu, Zhijian 2; Zhang, Qian 1
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2021-11-30
页码	10
关键词	compound-protein interaction convolutional neural network (CNN) drug-drug interaction image processing structural images
ISSN号	0192-8651
DOI	10.1002/jcc.26786
通讯作者	Zhang, Qian(qzhang@cs.ecnu.edu.cn)
英文摘要	Identifying potential associations between proteins and compounds is significant and challenging in the drug discovery process. Existing deep-learning-based methods tend to treat compounds and proteins as sequences or graphs. Inspired by the rapid development of computer vision technology, we argue that more abundant characterizations can be extracted from the images of compounds than from their sequences or graphs. Therefore, we propose an interaction model named picture-word order compound protein interaction (PWO-CPI) which learns the representation from structural images of compounds and protein sequences by using convolutional neural network (CNN). The experiments show that PWO-CPI outperforms state-of-the-art CPI prediction models. We also perform drug-drug interaction (DDI) experiments to validate the strong potential of structural formula images of molecular structures as molecular features. In addition, with the aid of generative adversarial networks, the visualization of image features demonstrates PWO-CPI can learn compound structural features implicitly and automatically.
资助项目	Natural Science Foundation of Shanghai[21ZR1421200] ; Natural Science Foundation of Shanghai[21ZR1475600]
WOS关键词	LARGE-SCALE PREDICTION ; DRUG ; RESOURCES ; DATABASE
WOS研究方向	Chemistry
语种	英语
出版者	WILEY
WOS记录号	WOS:000723697200001
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/299036]
专题	中国科学院上海药物研究所
通讯作者	Zhang, Qian
作者单位	1.East China Normal Univ, Sch Comp Sci & Technol, Shanghai, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Qian, Ying,Li, Xuelian,Wu, Jian,et al. Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2021:10.
APA	Qian, Ying,Li, Xuelian,Wu, Jian,Zhou, Aimin,Xu, Zhijian,&Zhang, Qian.(2021).Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds.JOURNAL OF COMPUTATIONAL CHEMISTRY,10.
MLA	Qian, Ying,et al."Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds".JOURNAL OF COMPUTATIONAL CHEMISTRY (2021):10.