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An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer
In this study, we present an algorithmic framework integrated within the created software platform tailored for the discovery of novel small-molecule anti-tumor agents. Our approach was exemplified in the context of combatting lung cancer. In the initial phase, target identification for therapeutic...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10666046/ https://www.ncbi.nlm.nih.gov/pubmed/38025397 http://dx.doi.org/10.3389/fbinf.2023.1225149 |
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author | Chebanov, Dmitrii K. Misyurin, Vsevolod A. Shubina, Irina Zh. |
author_facet | Chebanov, Dmitrii K. Misyurin, Vsevolod A. Shubina, Irina Zh. |
author_sort | Chebanov, Dmitrii K. |
collection | PubMed |
description | In this study, we present an algorithmic framework integrated within the created software platform tailored for the discovery of novel small-molecule anti-tumor agents. Our approach was exemplified in the context of combatting lung cancer. In the initial phase, target identification for therapeutic intervention was accomplished. Leveraging deep learning, we scrutinized gene expression profiles, focusing on those associated with adverse clinical outcomes in lung cancer patients. Augmenting this, generative adversarial neural (GAN) networks were employed to amass additional patient data. This effort yielded a subset of genes definitively linked to unfavorable prognoses. We further employed deep learning to delineate genes capable of discriminating between normal and tumor tissues based on expression patterns. The remaining genes were earmarked as potential targets for precision lung cancer therapy. Subsequently, a dedicated module was formulated to predict the interactions between inhibitors and proteins. To achieve this, protein amino acid sequences and chemical compound formulations engaged in protein interactions were encoded into vectorized representations. Additionally, a deep learning-based component was developed to forecast IC(50) values through experimentation on cell lines. Virtual pre-clinical trials employing these inhibitors facilitated the selection of pertinent cell lines for subsequent laboratory assays. In summary, our study culminated in the derivation of several small-molecule formulas projected to bind selectively to specific proteins. This algorithmic platform holds promise in accelerating the identification and design of anti-tumor compounds, a critical pursuit in advancing targeted cancer therapies. |
format | Online Article Text |
id | pubmed-10666046 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-106660462023-11-09 An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer Chebanov, Dmitrii K. Misyurin, Vsevolod A. Shubina, Irina Zh. Front Bioinform Bioinformatics In this study, we present an algorithmic framework integrated within the created software platform tailored for the discovery of novel small-molecule anti-tumor agents. Our approach was exemplified in the context of combatting lung cancer. In the initial phase, target identification for therapeutic intervention was accomplished. Leveraging deep learning, we scrutinized gene expression profiles, focusing on those associated with adverse clinical outcomes in lung cancer patients. Augmenting this, generative adversarial neural (GAN) networks were employed to amass additional patient data. This effort yielded a subset of genes definitively linked to unfavorable prognoses. We further employed deep learning to delineate genes capable of discriminating between normal and tumor tissues based on expression patterns. The remaining genes were earmarked as potential targets for precision lung cancer therapy. Subsequently, a dedicated module was formulated to predict the interactions between inhibitors and proteins. To achieve this, protein amino acid sequences and chemical compound formulations engaged in protein interactions were encoded into vectorized representations. Additionally, a deep learning-based component was developed to forecast IC(50) values through experimentation on cell lines. Virtual pre-clinical trials employing these inhibitors facilitated the selection of pertinent cell lines for subsequent laboratory assays. In summary, our study culminated in the derivation of several small-molecule formulas projected to bind selectively to specific proteins. This algorithmic platform holds promise in accelerating the identification and design of anti-tumor compounds, a critical pursuit in advancing targeted cancer therapies. Frontiers Media S.A. 2023-11-09 /pmc/articles/PMC10666046/ /pubmed/38025397 http://dx.doi.org/10.3389/fbinf.2023.1225149 Text en Copyright © 2023 Chebanov, Misyurin and Shubina. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Bioinformatics Chebanov, Dmitrii K. Misyurin, Vsevolod A. Shubina, Irina Zh. An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title | An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title_full | An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title_fullStr | An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title_full_unstemmed | An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title_short | An algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
title_sort | algorithm for drug discovery based on deep learning with an example of developing a drug for the treatment of lung cancer |
topic | Bioinformatics |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10666046/ https://www.ncbi.nlm.nih.gov/pubmed/38025397 http://dx.doi.org/10.3389/fbinf.2023.1225149 |
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