AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
Fig 7
Frequency of receptor side-chain changes in the GA population during a successful docking of the 4EK6 ligand docked into the corresponding 4EK3 apo receptor with 12 flexible side-chains.
The figure plots the evolution of the average number of receptor side-chains with a modified conformation over successive generations of the GA optimization. In the initial population all receptor side-chains are in the apo conformation. The number of side-chains changing rotameric state in individuals of the optimized population quickly increases in the first few generations and reaches a plateau. This profile is typical and observed in all runs for all system.