Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1.

Raju, Baddipadige; Verma, Himanshu; Narendra, Gera; Sapra, Bharti; Silakari, Om

Raju, Baddipadige; Verma, Himanshu; Narendra, Gera; Sapra, Bharti; Silakari, Om.

Afiliación

Raju B; Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, India.
Verma H; Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, India.
Narendra G; Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, India.
Sapra B; Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, India.
Silakari O; Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, India.

J Biomol Struct Dyn ; 40(17): 7975-7990, 2022 10.

Article en En | MEDLINE | ID: mdl-33769194

Asunto(s)

Antineoplásicos; Citocromo P-450 CYP1A1; Antineoplásicos/química; Citocromo P-450 CYP1A1/química; Citocromo P-450 CYP1B1/química; Citocromo P-450 CYP1B1/metabolismo; Aprendizaje Automático; Simulación del Acoplamiento Molecular; Simulación de Dinámica Molecular; Isoformas de Proteínas/metabolismo

Palabras clave

ADMET; CYP1B1; machine learning; molecular docking; molecular dynamics

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Citocromo P-450 CYP1A1 / Antineoplásicos Tipo de estudio: Diagnostic_studies / Screening_studies Idioma: En Año: 2022 Tipo del documento: Article

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