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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 PublicationBriefings in Bioinformatics
ISSN1467-5463
Volume22Issue: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.

KeywordAutoencoder Deep Learning Long Short-term Memory (Lstm) Molecular Generation Web Server
DOI10.1093/bib/bbaa407
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaBiochemistry & Molecular Biology ; Mathematical & Computational Biology
WOS SubjectBiochemical Research Methods ; Mathematical & Computational Biology
WOS IDWOS:000709466800129
Scopus ID2-s2.0-85112133013
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Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorYuan-Jia Hu
Affiliation1.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 AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute 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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