Generation of novel Diels-Alder reactions using a generative adversarial network
文献类型：期刊论文
| 作者 | Li, Sheng1,2; Wang, Xinqiao2; Wu, Yejian2; Duan, Hongliang2,3; Tang, Lan1 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2022-11-22 |
| 卷号 | 12期号:52页码:33801-33807 |
| DOI | 10.1039/d2ra06022a |
| 通讯作者 | Tang, Lan(tanglan@zjut.edu.cn) |
| 英文摘要 | Deep learning has enormous potential in the chemical and pharmaceutical fields, and generative adversarial networks (GANs) in particular have exhibited remarkable performance in the field of molecular generation as generative models. However, their application in the field of organic chemistry has been limited; thus, in this study, we attempt to utilize a GAN as a generative model for the generation of Diels-Alder reactions. A MaskGAN model was trained with 14 092 Diels-Alder reactions, and 1441 novel Diels-Alder reactions were generated. Analysis of the generated reactions indicated that the model learned several reaction rules in-depth. Thus, the MaskGAN model can be used to generate organic reactions and aid chemists in the exploration of novel reactions. |
| 资助项目 | National Natural Science Foundation of China ; Natural Science Foundation of Zhejiang Province ; Public welfare project of Zhejiang Science and Technology Department ; [81903438] ; [LD22H300004] ; [GF20H280010] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000889653200001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/304521]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Tang, Lan |
| 作者单位 | 1.Zhejiang Univ Technol, Coll Pharmaceut Sci, Hangzhou 310014, Peoples R China 2.Zhejiang Univ Technol, Artificial Intelligence Aided Drug Discovery Inst, Coll Pharmaceut Sci, Hangzhou 310014, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med SIMM, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Sheng,Wang, Xinqiao,Wu, Yejian,et al. Generation of novel Diels-Alder reactions using a generative adversarial network[J]. RSC ADVANCES,2022,12(52):33801-33807. |
| APA | Li, Sheng,Wang, Xinqiao,Wu, Yejian,Duan, Hongliang,&Tang, Lan.(2022).Generation of novel Diels-Alder reactions using a generative adversarial network.RSC ADVANCES,12(52),33801-33807. |
| MLA | Li, Sheng,et al."Generation of novel Diels-Alder reactions using a generative adversarial network".RSC ADVANCES 12.52(2022):33801-33807. |
入库方式： OAI收割
来源：上海药物研究所
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