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 | T01 | T02 |
|---|---|---|---|---|---|
|
OHD_TB2022_11
[H]N([H])c1nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)nc2cc(OC)c(OC)cc12
|
0.809 | 0.809 | 1 | 0.81 | |
|
OHD_TB2022_11
[H]N([H])c1c2cc(OC)c(OC)cc2nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)[n+]1[H]
|
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_11 [H]N([H])c1nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)nc2cc(OC)c(OC)cc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.6624 | -0.710656 | 19 | 2 | Pose |
| OHD_TB2022_11 [H]N([H])c1c2cc(OC)c(OC)cc2nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)[n+]1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.6229 | -0.701776 | 19 | 2 | Pose |