Table 1. Comparison of GPU-enabled docking tools.

Docking tool	GPU enabled functionality	Speedup
Molecular dynamics combined with docking	Molecular dynamics	2–3× [23]
DOCK6	Amber scoring (molecular dynamics)	6.5× [24]
ZDOCK/PIPER/Hex	Fast Fourier Transforms	15× [25]
MolDock	Initially only scoring, then also differential evolution	27× [26]
DARC	Simultaneously scoring multiple particles	27×
PLANTS	Concurrent grid-based search	60× [27]
AutoDock Vina	Runs docking concurrently from different starting orientations	62× [28]
GPUperTrAmber	Scoring very large systems by decomposition	100× [29]

Docking methods have been adapted for GPU computing using a variety of strategies. These require different degrees of CPU-GPU communication, and accordingly enable varying speedups relative to the analogous CPU-only protocol.