S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules
Abstract In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of innovative systems is essential for preventing the complex pathogenesis of hepatitis B and reducing side effects caused by drugs. HBV...
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Published in | Briefings in bioinformatics Vol. 23; no. 2 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
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England
Oxford University Press
10.03.2022
Oxford Publishing Limited (England) |
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Abstract | Abstract
In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of innovative systems is essential for preventing the complex pathogenesis of hepatitis B and reducing side effects caused by drugs. HBV inhibitory drugs have been developed through various compounds, and they are often limited by routine experimental screening and delay drug development. More recently, virtual screening of compounds has gradually been used in drug research with strong computational capability and is further applied in anti-HBV drug screening, thus facilitating a reliable drug screening process. However, the lack of structural information in traditional compound analysis is an important hurdle for unsatisfactory efficiency in drug screening. Here, a natural language processing technique was adopted to analyze compound simplified molecular input line entry system strings. By using the targeted optimized word2vec model for pretraining, we can accurately represent the relationship between the compound and its substructure. The machine learning model based on training results can effectively predict the inhibitory effect of compounds on HBV and liver toxicity. The reliability of the model is verified by the results of wet-lab experiments. In addition, a tool has been published to predict potential compounds. Hence, this article provides a new perspective on the prediction of compound properties for anti-HBV drugs that can help improve hepatitis B diagnosis and further develop human health in the future. |
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AbstractList | In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of innovative systems is essential for preventing the complex pathogenesis of hepatitis B and reducing side effects caused by drugs. HBV inhibitory drugs have been developed through various compounds, and they are often limited by routine experimental screening and delay drug development. More recently, virtual screening of compounds has gradually been used in drug research with strong computational capability and is further applied in anti-HBV drug screening, thus facilitating a reliable drug screening process. However, the lack of structural information in traditional compound analysis is an important hurdle for unsatisfactory efficiency in drug screening. Here, a natural language processing technique was adopted to analyze compound simplified molecular input line entry system strings. By using the targeted optimized word2vec model for pretraining, we can accurately represent the relationship between the compound and its substructure. The machine learning model based on training results can effectively predict the inhibitory effect of compounds on HBV and liver toxicity. The reliability of the model is verified by the results of wet-lab experiments. In addition, a tool has been published to predict potential compounds. Hence, this article provides a new perspective on the prediction of compound properties for anti-HBV drugs that can help improve hepatitis B diagnosis and further develop human health in the future. Abstract In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of innovative systems is essential for preventing the complex pathogenesis of hepatitis B and reducing side effects caused by drugs. HBV inhibitory drugs have been developed through various compounds, and they are often limited by routine experimental screening and delay drug development. More recently, virtual screening of compounds has gradually been used in drug research with strong computational capability and is further applied in anti-HBV drug screening, thus facilitating a reliable drug screening process. However, the lack of structural information in traditional compound analysis is an important hurdle for unsatisfactory efficiency in drug screening. Here, a natural language processing technique was adopted to analyze compound simplified molecular input line entry system strings. By using the targeted optimized word2vec model for pretraining, we can accurately represent the relationship between the compound and its substructure. The machine learning model based on training results can effectively predict the inhibitory effect of compounds on HBV and liver toxicity. The reliability of the model is verified by the results of wet-lab experiments. In addition, a tool has been published to predict potential compounds. Hence, this article provides a new perspective on the prediction of compound properties for anti-HBV drugs that can help improve hepatitis B diagnosis and further develop human health in the future. |
Author | Pan, Wenjie Shao, Jinsong Gong, Qineng Pandiyan, Sanjeevi Wang, Li Yin, Zeyu |
Author_xml | – sequence: 1 givenname: Jinsong orcidid: 0000-0001-5883-1016 surname: Shao fullname: Shao, Jinsong email: sylershao@gmail.com – sequence: 2 givenname: Qineng surname: Gong fullname: Gong, Qineng email: 19111030029@fudan.edu.cn – sequence: 3 givenname: Zeyu surname: Yin fullname: Yin, Zeyu email: 2010310032@stmail.ntu.edu.cn – sequence: 4 givenname: Wenjie surname: Pan fullname: Pan, Wenjie email: 1931310031@stmail.ntu.edu.cn – sequence: 5 givenname: Sanjeevi surname: Pandiyan fullname: Pandiyan, Sanjeevi email: gpsanjeevi@gmail.com – sequence: 6 givenname: Li surname: Wang fullname: Wang, Li email: wangli@ntu.edu.cn |
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Keywords | SMILES drug discovery virtual screening natural language processing word embedding hepatitis B virus |
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In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The... In the past few decades, chronic hepatitis B caused by hepatitis B virus (HBV) has been one of the most serious diseases to human health. The development of... |
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SubjectTerms | Antiviral Agents - pharmacology Antiviral Agents - therapeutic use Computer applications Drug development Drug Discovery - methods Drug screening Drugs Hepatitis Hepatitis B Hepatitis B - drug therapy Hepatitis B virus Humans Machine learning Natural language processing Pathogenesis Problem Solving Protocol Reproducibility of Results Screening Side effects Toxicity Viruses |
Title | S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules |
URI | https://www.ncbi.nlm.nih.gov/pubmed/35062019 https://www.proquest.com/docview/2640678741/abstract/ https://search.proquest.com/docview/2622288525 https://pubmed.ncbi.nlm.nih.gov/PMC8921627 |
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