MSLDOCK: Multi-Swarm Optimization for Flexible Ligand Docking and Virtual Screening

Autodock and its various variants are widely utilized docking approaches, which adopt optimization methods as search algorithms for flexible ligand virtual screening. However, many of them have their limitations, such poor accuracy dockings with highly ligands low efficiency. In this paper, a multi-swarm algorithm integrated environment is proposed to design high-performance high-efficiency program, namely, MSLDOCK. The combination the random drift particle swarm novel strategy Solis Wets local method modified implementation. Due algorithm's structure, MSLDOCK also has multithread mode. experimental results reveal that outperforms other two Autodock-based approaches in aspects, self-docking, cross-docking, screening accuracies well Moreover, compared three non-Autodock-based programs, can be reliable choice self-docking screening, especially dealing problems. source code downloaded free from https://github.com/lcmeteor/MSLDOCK.