| 摘要 |
Disclosed are various embodiments for systems and methods for predicting ligand with high binding affinities for protein receptors, as reflected by the binding free energy of the protein-ligand complex. A set of ligands and protein receptors are analyzed. Based on empirically determined data, such as van der Waal forces, hydrogen bonding, metal chelation, and other properties known for certain ligands, the binding free energy for a particular protein-ligand complex may be predicted. In addition, results may be filtered by sampling a range of predicted binding affinities by changing the arrangement in which the ligand docks with the protein receptor. |
