2 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T22 |
|---|---|---|---|---|---|---|
|
OHD_TB2020_9
[H]N(C(=O)c1cccc2c1N([H])C(C)(C)C[C@H]2C)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
|
0.857 | 0.857 | 1 | 0.86 | ||
|
OHD_TB2020_9
[H]N(C(=O)c1cccc2c1[N+]([H])([H])C(C)(C)C[C@H]2C)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
|
0.838 | 0.815 | 2 | 0.79 | 0.84 |
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_TB2020_9 [H]N(C(=O)c1cccc2c1N([H])C(C)(C)C[C@H]2C)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -27.4766 | -0.829035 | 18 | 2 | Pose |
| OHD_TB2020_9 [H]N(C(=O)c1cccc2c1[N+]([H])([H])C(C)(C)C[C@H]2C)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -30.8531 | -0.992946 | 22 | 6 | Pose |
| OHD_TB2020_9 [H]N(C(=O)c1cccc2c1[N+]([H])([H])C(C)(C)C[C@H]2C)[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -27.8619 | -0.76965 | 17 | 3 | Pose |