Table 2 Number of compounds or poses filtered and studied at each stage
From: Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease
Stage | Fragments | Fragalysis | Docking | MMGBSA | dcTMD |
|---|---|---|---|---|---|
Number of compounds | 22 | 53k | 120M | 209 | 49 |