Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related TMPRSS2 as case study

In the present work we introduce the use of multiple docked poses for bootstrapping machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are implemented as descriptor variables. We implemented this method for the discovery of potential inhibitors of the serine protease enzyme...

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Detalles Bibliográficos
Autores principales: Hatmal, Ma'mon M., Abuyaman, Omar, Taha, Mutasem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8373588/
https://www.ncbi.nlm.nih.gov/pubmed/34426763
http://dx.doi.org/10.1016/j.csbj.2021.08.023

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8373588/
https://www.ncbi.nlm.nih.gov/pubmed/34426763
http://dx.doi.org/10.1016/j.csbj.2021.08.023

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