Title : Atomistic De-novo Inhibitor Generation-Guided Drug Repurposing for SARS-CoV-2 Spike Protein with Free-Energy Validation by Well-Tempered Metadynamics.

Pub. Date : 2021 Jun 14

PMID : 33949124






1 Functional Relationships(s)
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1 Our study comprises three steps: atom-by-atom generation of new molecules around a receptor, structural similarity mapping to existing approved and investigational drugs, and validation of their binding strengths to the viral spike proteins based on rigorous all-atom, explicit-water well-tempered metadynamics free energy calculations. Water surface glycoprotein Severe acute respiratory syndrome coronavirus 2