Residential College | false |
Status | 已發表Published |
ChemGenerator: A web server for generating potential ligands for specific targets | |
Jing Yang1; Ling Hou1; Kun-Meng Liu1; Wen-Bin He2; Yong Cai3; Feng-Qing Yang4; Yuan-Jia Hu1 | |
2021-07-01 | |
Source Publication | Briefings in Bioinformatics |
ISSN | 1467-5463 |
Volume | 22Issue:4 |
Abstract | In drug discovery, one of the most important tasks is to find novel and biologically active molecules. Given that only a tip of iceberg of drugs was founded in nearly one-century's experimental exploration, it shows great significance to use in silico methods to expand chemical database and profile drug-target linkages. In this study, a web server named ChemGenerator was proposed to generate novel activates for specific targets based on users' input. The ChemGenerator relies on an autoencoder-based algorithm of Recurrent Neural Networks with Long Short-Term Memory by training of 7 million of molecular Simplified Molecular-Input Line-Entry System as the basic model, and further develops target guided generation by transfer learning. As results, ChemGenerator gains lower loss (<0.01) than existing reference model (0.2~0.4) and shows good performance in the case of Epidermal Growth Factor Receptor. Meanwhile, ChemGenerator is now freely accessible to the public by http://smiles.tcmobile.org. In proportion to endless molecular enumeration and time-consuming expensive experiments, this work demonstrates an efficient alternative way for the first virtual screening in drug discovery. |
Keyword | Autoencoder Deep Learning Long Short-term Memory (Lstm) Molecular Generation Web Server |
DOI | 10.1093/bib/bbaa407 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Biochemistry & Molecular Biology ; Mathematical & Computational Biology |
WOS Subject | Biochemical Research Methods ; Mathematical & Computational Biology |
WOS ID | WOS:000709466800129 |
Scopus ID | 2-s2.0-85112133013 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Institute of Chinese Medical Sciences |
Corresponding Author | Yuan-Jia Hu |
Affiliation | 1.Institute of Chinese Medical Sciences, State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Macao, Macao 2.Shanxi Key Laboratory of Chinese Medicine Encephalopathy, Shanxi University of Chinese Medicine, Jinzhong, China 3.Beijing Normal University, Zhuhai, China 4.School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, China |
First Author Affilication | Institute of Chinese Medical Sciences |
Corresponding Author Affilication | Institute of Chinese Medical Sciences |
Recommended Citation GB/T 7714 | Jing Yang,Ling Hou,Kun-Meng Liu,et al. ChemGenerator: A web server for generating potential ligands for specific targets[J]. Briefings in Bioinformatics, 2021, 22(4). |
APA | Jing Yang., Ling Hou., Kun-Meng Liu., Wen-Bin He., Yong Cai., Feng-Qing Yang., & Yuan-Jia Hu (2021). ChemGenerator: A web server for generating potential ligands for specific targets. Briefings in Bioinformatics, 22(4). |
MLA | Jing Yang,et al."ChemGenerator: A web server for generating potential ligands for specific targets".Briefings in Bioinformatics 22.4(2021). |
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