Figure 3.

Influence of the size of $thread$ on docking accuracy (score and RMSD) and docking runtime of Vina-GPU in (a), (b) and (c), respectively. Three typical PDB complexes are randomly selected from all 140 complexes which represent small, medium and large ones, respectively (5tim—small, 5 atoms; 2bm2—medium, 33 atoms; 1jyq—large, 60 atoms). All experiments were executed on NVIDIA RTX 3090 GPU card.