2 compounds in matrix
2 best compound-target hits listed
2 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T03 | T15 |
|---|---|---|---|---|---|
|
OHD_TC1_167
[H][N+]([H])([H])CCN1CC[N+]([H])(Cc2nc3ccc(Cl)cc3c(-c3ccccc3)c2C(=O)O)CC1
|
0.830 | 0.830 | 1 | 0.83 | |
|
OHD_TC1_167
[H][N+]([H])([H])CCN1CCN(Cc2nc3ccc(Cl)cc3c(-c3ccccc3)c2C(=O)O)CC1
|
0.774 | 0.774 | 1 | 0.77 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_167 [H][N+]([H])([H])CCN1CC[N+]([H])(Cc2nc3ccc(Cl)cc3c(-c3ccccc3)c2C(=O)O)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -30.0641 | -0.946391 | 17 | 3 | Pose |
| OHD_TC1_167 [H][N+]([H])([H])CCN1CCN(Cc2nc3ccc(Cl)cc3c(-c3ccccc3)c2C(=O)O)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.6577 | -0.847733 | 14 | 5 | Pose |