Development and evaluation of MM/GBSA based on a variable dielectric GB model for predicting protein-ligand binding affinities

Chemical Compounds

• Molecular Mechanic 61%
• Dielectric Material 55%
• Kd 47%
• Dielectric Constant 45%
• Surface Area 40%
• Ligand 16%
• Drug 13%
• Protein 10%
• Solute 10%
• Gibbs Free Energy 9%
• Binding Site 8%
• Molecule 4%

Engineering & Materials Science

• Molecular mechanics 100%
• Ligands 83%
• Proteins 57%
• Permittivity 35%
• Binding sites 12%
• Set theory 11%
• Free energy 10%
• Molecules 8%

Social Sciences

• mechanic 63%
• evaluation 28%
• drug 12%
• ranking 7%
• energy 6%
• performance 4%