Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study

Engineering & Materials Science

• Binding energy 13%
• Binding sites 35%
• Costs 3%
• Density functional theory 12%
• Discrete Fourier transforms 82%
• Dynamic analysis 7%
• Ligands 100%
• Machine learning 55%
• Molecular dynamics 84%
• Molecules 16%
• Protein Binding 13%
• Proteins 45%
• Screening 7%
• Throughput 52%
• Vaccines 11%

Chemical Compounds

• Binding Energy 7%
• Binding Site 17%
• Density Functional Theory 46%
• Dimension 6%
• Drug 39%
• Hydroxychloroquine 14%
• Ligand 33%
• Lopinavir 13%
• Molecular Dynamics 55%
• Molecule 2%
• Nanomaterial 5%
• Protein 24%
• Ritonavir 13%