| Fragment-based Drug Design | Molecular docking is mainly used to determine the optimal position and orientation of small molecules in protein targets. Although the success of this method depends on the target and software, it is also associated with binding affinity. The quality of protein-ligand interaction can be expressed to some extent by ligand efficiency (LE), that is, the average binding energy of each ligand's non-hydrogen atom. However, most studies of molecular docking predictions favor molecular binding to protein targets with detectable affinity and usable crystal structure. |