Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compounds
文献类型：期刊论文
| 作者 | Qian, Ying1; Li, Xuelian1; Wu, Jian1; Zhou, Aimin1; Xu, Zhijian2 ; Zhang, Qian1
|
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 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. |
| WOS关键词 | LARGE-SCALE PREDICTION ; DRUG ; RESOURCES ; DATABASE |
| 资助项目 | Natural Science Foundation of Shanghai[21ZR1421200] ; Natural Science Foundation of Shanghai[21ZR1475600] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000723697200001 |
| 出版者 | WILEY |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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