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...

Descripción completa

Detalles Bibliográficos
Autores principales: Bucinsky, Lukas, Bortňák, Dušan, Gall, Marián, Matúška, Ján, Milata, Viktor, Pitoňák, Michal, Štekláč, Marek, Végh, Daniel, Zajaček, Dávid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2022
Materias:
Article
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

Internet

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

Ejemplares similares