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https://hdl.handle.net/1822/88517
Título: | A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria |
Autor(es): | Machado, Inês Miguel Inácio, João Jorge, Paula Teixeira, Filipe |
Palavras-chave: | polymyxins antimicrobial resistance drug design QSAR machine learning |
Data: | 2023 |
Editora: | MDPI |
Revista: | Medical Sciences Forum |
Citação: | Machado, I.; Inácio, J.; Jorge, P.; Teixeira, F. A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria. Med. Sci. Forum 2023, 23, 2. https://doi.org/10.3390/msf2023023002 |
Resumo(s): | Antimicrobial resistance (AMR) is a silent pandemic that presents an urgent threat to human health. Recently, polymyxins have been revived as a last-line therapeutic option, despite their toxicity. As such, there is a need for fast and reliable approaches to devise novel polymyxin analogues. In this work, machine learning was employed to devise a semi-quantitative model of the activity of polymyxin-like molecules. Four learning algorithms and ten families of molecular descriptors were explored. Top performance was observed for an AdaBoost model using the Kier and Hall topological indexes, allowing for the exploration of the systematic changes in the structure of polymyxin B. |
Tipo: | Artigo |
Descrição: | The following supporting information can be downloaded at https://doi.org/10.5281/zenodo.8346365 (accessed on 20 September 2023): labeling convention used for the sets of molecular descriptors used in this work; optimized hyper-parameters of the random forest and AdaBoost models; and curated data used in this work. |
URI: | https://hdl.handle.net/1822/88517 |
DOI: | 10.3390/msf2023023002 |
e-ISSN: | 2673-9992 |
Versão da editora: | https://www.mdpi.com/2673-9992/23/1/2 |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CEB - Publicações em Revistas/Séries Internacionais / Publications in International Journals/Series CDQuim - Artigos (Papers) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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document_56571_1.pdf | 893,92 kB | Adobe PDF | Ver/Abrir |
Este trabalho está licenciado sob uma Licença Creative Commons