Table 1 Summary of workflow resource usage
From: Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease
Workflow | CPU time / h | GPU time / h | Data storage / GB | Number of executions | Datasets created |
|---|---|---|---|---|---|
Docking and scoring | 3000 | 1 | 80 | 22 | 6000 |
MMGBSA | 30 | 2 | 3 | 209 | 893 |
dcTMD | 112 | 14 | 6 | 50 | 1726 |