Table 1.
Overview of the scoring functions and search algorithms of the programs tested.
Program | Scoring Function | Search Algorithm |
---|---|---|
AutoDock Vina | Empirical + Knowledge-based | Random perturbation (MetropolisāHastings), local optimization (BFGS) |
PLANTS | Empirical | Ant colony optimization |
Gold | Empirical + Physics-based | Genetic algorithm (GA) |
Glide | Empirical + Physics-based | Hierarchical search, local optimization |
Molegro | Empirical + Physics-based | Guided differential evolution (DE) |
AutoDock 4 (AD4) | Empirical + Physics-based | Lamarckian Genetic algorithm (LGA) |
rDock | Empirical | GA, simulated annealing Simplex minimization |