Goal-directed Lead Optimization on PARP1, FA7, 5HT1B, BRAF, JAK2 (delta=0.6)
-13.37Docking Score (kcal/mol)FORGE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| FORGETarget Protein=5ht1b, Seed Ligand=-4.5, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -13.37 | — | |
| GenMolTarget Protein=5ht1b, Seed Ligand=-4.5, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -12.1 | — | |
| GenMolTarget Protein=5ht1b, Seed Ligand=-7.6, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -12 | — | |
| GraphGATarget Protein=5ht1b, Seed Ligand=-7.6, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -12 | — | |
| GraphGATarget Protein=5ht1b, Seed Ligand=-4.5, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -11.3 | — | |
| FORGETarget Protein=parp1, Seed Ligand=-7.3, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -11.27 | — | |
| FORGETarget Protein=parp1, Seed Ligand=-7.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.93 | — | |
| FORGETarget Protein=parp1, Seed Ligand=-8.2, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.7 | — | |
| FORGETarget Protein=braf, Seed Ligand=-9.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.6 | — | |
| FORGETarget Protein=jak2, Seed Ligand=-8.0, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.53 | — | |
| GenMolTarget Protein=5ht1b, Seed Ligand=-9.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.5 | — | |
| GenMolTarget Protein=braf, Seed Ligand=-9.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.5 | — | |
| GenMolTarget Protein=parp1, Seed Ligand=-7.3, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.4 | — | |
| GraphGATarget Protein=braf, Seed Ligand=-9.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.4 | — | |
| FORGETarget Protein=5ht1b, Seed Ligand=-7.6, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.07 | — | |
| FORGETarget Protein=jak2, Seed Ligand=-7.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -10.03 | — | |
| FORGETarget Protein=jak2, Seed Ligand=-8.6, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.8 | — | |
| GenMolTarget Protein=parp1, Seed Ligand=-7.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.7 | — | |
| FORGETarget Protein=braf, Seed Ligand=-9.3, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.7 | — | |
| GenMolTarget Protein=braf, Seed Ligand=-9.4, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.7 | — | |
| GenMolTarget Protein=jak2, Seed Ligand=-8.0, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.4 | — | |
| GenMolTarget Protein=jak2, Seed Ligand=-7.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.3 | — | |
| GenMolTarget Protein=parp1, Seed Ligand=-8.2, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.2 | — | |
| GraphGATarget Protein=jak2, Seed Ligand=-8.0, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -9.2 | — | |
| GraphGATarget Protein=parp1, Seed Ligand=-7.3, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -8.6 | — | |
| FORGETarget Protein=fa7, Seed Ligand=-6.4, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -8.2 | — | |
| GraphGATarget Protein=parp1, Seed Ligand=-7.8, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -8.1 | — | |
| GraphGATarget Protein=jak2, Seed Ligand=-7.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -8.1 | — | |
| FORGETarget Protein=fa7, Seed Ligand=-6.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -7.93 | — | |
| GraphGATarget Protein=fa7, Seed Ligand=-6.4, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -7.6 | — | |
| GenMolTarget Protein=fa7, Seed Ligand=-6.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -7.6 | — | |
| GraphGATarget Protein=fa7, Seed Ligand=-6.7, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -7.6 | — | |
| GenMolTarget Protein=fa7, Seed Ligand=-6.4, Similarity Floor (delta)=0.6, QED Constraint=>= 0.6, SA Constraint=<= 42026.05 | -7.3 | — | |
| FORGESimilarity Floor (delta)=0.6, Summary Row=true2026.05 | — | 11 | |
| GenMolSimilarity Floor (delta)=0.6, Summary Row=true2026.05 | — | 3 | |
| GraphGASimilarity Floor (delta)=0.6, Summary Row=true2026.05 | — | 1 |