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 | T11 | T18 | T21 |
|---|---|---|---|---|---|---|
|
OHD_TB2022_10
[H]N([H])c1c2cc(OC)c(OC)cc2nc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)[n+]1[H]
|
0.907 | 0.871 | 2 | 0.91 | 0.84 | |
|
OHD_TB2022_10
[H]N([H])c1nc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)nc2cc(OC)c(OC)cc12
|
0.809 | 0.809 | 1 | 0.81 |
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_TB2022_10 [H]N([H])c1c2cc(OC)c(OC)cc2nc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)[n+]1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -25.5471 | -0.74586 | 17 | 6 | Pose |
| OHD_TB2022_10 [H]N([H])c1c2cc(OC)c(OC)cc2nc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)[n+]1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -24.5295 | -0.748769 | 15 | 6 | Pose |
| OHD_TB2022_10 [H]N([H])c1nc(N2CCN(C(=O)Cc3cccc(OC)c3)CC2)nc2cc(OC)c(OC)cc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.8622 | -0.710288 | 15 | 3 | Pose |