Table 3 Success rates (%) for the evaluation of ranking power ranked by high-level results on optimized structures
Score function | Success rates (%) on crystal structures | Success rates (%) on optimized structures | ||
|---|---|---|---|---|
High-level | Low-level | High-level | Low-level | |
X-ScoreHM | 58.5 | 72.3 | 56.9 | 73.8 |
ChemScore@SYBYL | 53.8 | 67.7 | 52.3 | 69.2 |
D-Score@SYBYL | 49.2 | 63.1 | 52.3 | 63.1 |
LigScore1@DS | 52.3 | 61.5 | 50.8 | 63.1 |
ΔSAS | 49.2 | 67.7 | 50.8 | 69.2 |
DLIGAND2 | 50.8 | 63.1 | 49.2 | 64.6 |
PLP2@DS | 55.4 | 72.3 | 47.7 | 67.7 |
Alpha-HB@MOE | 52.3 | 66.2 | 47.7 | 64.6 |
ChemPLP@GOLD | 58.5 | 72.3 | 46.2 | 61.5 |
G-Score@SYBYL | 52.3 | 72.3 | 46.2 | 61.5 |
DLIGAND | 49.2 | 63.1 | 46.2 | 64.6 |
PMF@DS | 49.2 | 66.2 | 46.2 | 63.1 |
LUDI1@DS | 52.3 | 69.2 | 44.6 | 66.2 |
Jain@DS | 41.5 | 58.5 | 44.6 | 63.1 |
GoldScore@GOLD | 55.4 | 76.9 | 43.1 | 66.2 |
ASE@MOE | 40 | 64.6 | 43.1 | 63.1 |
London-dG@MOE | 43.1 | 60 | 40 | 60 |
ASP@GOLD | 47.7 | 72.3 | 38.5 | 60 |
Affinity-dG@MOE | 53.8 | 66.2 | 36.9 | 50.8 |
ChemScore@GOLD | 46.2 | 63.1 | 33.8 | 53.8 |
GlideScore-XP | 35.4 | 47.7 | 32.3 | 46.2 |
PMF@SYBYL | 43.1 | 61.5 | 30.8 | 53.8 |
GlideScore-SP | 43.1 | 56.9 | 21.5 | 38.5 |