Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies

Chemistry

• Hirshfeld Surface 100%
• Binding Energy 50%
• Kd 50%
• Møller-Plesset Perturbation Theory 50%
• Atomic Nuclei 50%
• Aldose 50%
• Mechanical Strength 50%
• Protein Complex 50%

Keyphrases

• Function Interaction 100%
• Fingerprint-based 66%
• Interaction Energy Calculations 33%
• Ligand Molecules 33%

Pharmacology, Toxicology and Pharmaceutical Science

• Interaction Energy 100%
• Enzymes 20%
• Aldehyde Reductase 20%