A dynamic niching genetic algorithm strategy for docking highly flexible ligands
A multi-solution genetic algorithm for docking highly flexible ligands is proposed. Multiple minima ligand conformations are found using a phenotype distance measure. Redocking and cross-docking of five highly flexible HIV-1 ligand molecules are performed. The method increased the genetic algorithm useful diversity. Higher probabilities to identify correct binding-modes.
niching genetic algorithm flexible docking real-parameter optimisation