To setup the docking, the Lamarckian genetic algorithm (LGA) was used, and docked conformations were compared and clustered based on the conformational similarities and root-mean-square positional deviation (rmsd). The numbers of runs were adjusted to 30 for all ligands. Rmsd was calculated based on rmsd conformational clustering tolerance of 2.0 Å. For genetic algorithms, parameters were setup as 150, 0.02, 0.8, 27000, and 2500000 for population size, mutation rate, crossover rate, maximum number of generation, and maximum number of energy evaluations, respectively. For LGA docking, the pseudo-Solis and Wets local search method was used with a maximum of 300 iterations per local search, and the probability of performing local search on an individual in the population was adjusted to 0.06, the size of local search space to sample, ρ, was 1.0, the maximum number of consecutive successes or failures before doubling or halving the ρ was four for both, and finally the lower bound on ρ was 0.01. To have access to sample data and configuration files also check out: doi: 10.13140/RG.2.2.20407.42403