Deciphering ligand dependent degree of binding site closure and its implication in inhibitor design: A modeling study on human adenosine kinase

Physics & Astronomy

• adenosines 100%
• inhibitors 76%
• ligands 66%
• closures 64%
• proteins 17%
• inference 8%
• predictions 7%
• drugs 7%
• flexibility 6%
• screening 6%
• interactions 2%

Engineering & Materials Science

• Binding sites 91%
• Ligands 87%
• Conformations 62%
• Proteins 45%
• Screening 15%
• Substrates 11%

Chemical Compounds

• Adenosine 62%
• Adenosine Kinase Inhibitor 50%
• Binding Site 46%
• Ligand 28%
• Protein 16%
• Flexibility 10%
• Drug 6%