1 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T07 | T09 | T15 | T20 |
|---|---|---|---|---|---|---|---|---|
|
OHD_TB2021_37
[H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21
|
0.885 | 0.822 | 5 | 0.85 | 0.89 | 0.78 | 0.80 | 0.79 |
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_TB2021_37 [H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -30.1062 | -1.17966 | 15 | 3 | Pose |
| OHD_TB2021_37 [H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -20.1374 | -0.938614 | 18 | 2 | Pose |
| OHD_TB2021_37 [H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.1473 | -0.82167 | 16 | 2 | Pose |
| OHD_TB2021_37 [H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -14.4443 | -0.546759 | 12 | 1 | Pose |
| OHD_TB2021_37 [H]O[C@H]1C[N@+]([H])(C)Cc2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)cc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -20.2 | -0.752932 | 15 | 1 | Pose |