WITHDRAWN: Multimolecular feature-based machine learning: system biology enhanced RF-QSAR modeling for the efficient prediction of the inhibitory potential of diverse SARS CoV-2 3CL Protease inhibitors
Ajay Manaithiya,
Ratul Bhowmik,
Rajarshi Ray
et al.
Abstract:The COVID-19 pandemic has catalyzed an urgent need for effective treatment, given ongoing concerns about vaccine efficacy. By leveraging the CHEMBL database, we focused on SARS-CoV-2 3C-like protease (3CLpro) inhibitors, which are crucial drug targets in the coronavirus genome. We deployed a multi-faceted strategy combining quantitative structure-activity relationship (QSAR) analysis, molecular docking, dynamic simulations, and system biology to discover promising antiviral compounds. This culminated in a chem… Show more
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