Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and <i>in Vitro</i> Experimental Validation of Computationally Screened Inhibitors.

Glaab, Enrico; Manoharan, Ganesh Babu; Abankwa, Daniel

Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and in Vitro Experimental Validation of Computationally Screened Inhibitors.

Glaab, Enrico; Manoharan, Ganesh Babu; Abankwa, Daniel.

Affiliation

Glaab E; Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 7 Avenue des Hauts Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg.
Manoharan GB; Department of Life Sciences and Medicine, University of Luxembourg, 7 Avenue des Hauts Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg.
Abankwa D; Department of Life Sciences and Medicine, University of Luxembourg, 7 Avenue des Hauts Fourneaux, L-4362 Esch-sur-Alzette, Luxembourg.

J Chem Inf Model ; 61(8): 4082-4096, 2021 08 23.

Article in En | MEDLINE | ID: mdl-34348021

Subject(s)

COVID-19; SARS-CoV-2; Humans; Molecular Docking Simulation; Molecular Dynamics Simulation; Protease Inhibitors/pharmacology

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: SARS-CoV-2 / COVID-19 Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2021 Type: Article Affiliation country: Luxembourg

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