Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL<sup>pro</sup> inhibitors: theoretical justification in light of experimental evidences.

Adhikari, N; Banerjee, S; Baidya, S K; Ghosh, B; Jha, T

Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences.

Adhikari, N; Banerjee, S; Baidya, S K; Ghosh, B; Jha, T.

Afiliación

Adhikari N; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Banerjee S; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Baidya SK; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Ghosh B; Department of Pharmacy, BITS-Pilani, Hyderabad, India.
Jha T; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.

SAR QSAR Environ Res ; 32(6): 473-493, 2021 Jun.

Article en En | MEDLINE | ID: mdl-34011224

Asunto(s)

Antivirales/farmacología; Tratamiento Farmacológico de COVID-19; Proteasas 3C de Coronavirus/antagonistas & inhibidores; Inhibidores de Proteasas/farmacología; SARS-CoV-2/efectos de los fármacos; Proteasas 3C de Coronavirus/química; Diseño de Fármacos; Descubrimiento de Drogas; Modelos Moleculares; Inhibidores de Proteasas/química; Relación Estructura-Actividad Cuantitativa; SARS-CoV-2/enzimología

Palabras clave

Bayesian classification; LDA; SARS-CoV-2 3CLpro inhibitors; SARpy; classification-based QSAR; recursive partitioning

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Antivirales / Inhibidores de Proteasas / Proteasas 3C de Coronavirus / SARS-CoV-2 / Tratamiento Farmacológico de COVID-19 Idioma: En Revista: SAR QSAR Environ Res Asunto de la revista: SAUDE AMBIENTAL Año: 2021 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido

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