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

Hatmal, Ma'mon M; Abuyaman, Omar; Taha, Mutasem

Hatmal, Ma'mon M; Abuyaman, Omar; Taha, Mutasem.

Afiliación

Hatmal MM; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, The Hashemite University, PO Box 330127, Zarqa 13133, Jordan.
Abuyaman O; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, The Hashemite University, PO Box 330127, Zarqa 13133, Jordan.
Taha M; Department of Pharmaceutical Sciences, Faculty of Pharmacy, University of Jordan, Amman 11942, Jordan.

Comput Struct Biotechnol J ; 19: 4790-4824, 2021.

Article en En | MEDLINE | ID: mdl-34426763

Palabras clave

Bootstrapping; Covalent docking; Docking; Ligand-receptor contact fingerprints; Machine learning; Scoring

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Comput Struct Biotechnol J Año: 2021 Tipo del documento: Article País de afiliación: Jordania Pais de publicación: Países Bajos

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