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Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings
Ligand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, M(pro). The pipeline integrates publicly available screening and bind...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Taylor & Francis
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9621234/ https://www.ncbi.nlm.nih.gov/pubmed/36305272 http://dx.doi.org/10.1080/14756366.2022.2132486 |