Table 4.

GPU-powered tools for molecular docking, along with the speed-up achieved and the solutions used for code parallelization

Molecular docking
	Tool name	Speed-up	Parallel solution	Reference
Hex spherical polar Fourier protein docking algorithm for rigid molecules	–	45×	CPU-GPU	[80]
Conformation generation and scoring function for rigid and flexible molecules	–	50×	CPU-GPU	[82]
High accuracy flexible molecular docking with differential evolution	MolDock	27.4×	GPU	[83]
Large-scale protein structure alignment	ppsAlign	39×	CPU-GPU	[84]
Protein-DNA docking with Monte Carlo simulation and simulated annealing	–	28×	GPU	[85]
Katchalski-Katzir algorithm with traditional Fast Fourier transform rigid- docking scheme	MEGADOCK	–	GPU	[86]
Docking approach using Ray Casting	–	27×	CPU-GPU	[88]