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Machine learning prediction of 3CL(pro) SARS-CoV-2 docking scores
Molecular docking results of two training sets containing 866 and 8,696 compounds were used to train three different machine learning (ML) approaches. Neural network approaches according to Keras and TensorFlow libraries and the gradient boosted decision trees approach of XGBoost were used with DScr...
| Autores principales: | , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier Ltd.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8881816/ https://www.ncbi.nlm.nih.gov/pubmed/35288359 http://dx.doi.org/10.1016/j.compbiolchem.2022.107656 |