3 compounds in matrix
4 best compound-target hits listed
4 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 | T07 | T09 |
|---|---|---|---|---|---|---|---|
|
OHD_TB2024_10
[H]N([H])c1nc(N([H])[H])[n+]([H])c(N([H])[H])c1[C@@H](C[N+](=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
|
0.911 | 0.897 | 2 | 0.91 | 0.88 | ||
|
OHD_TB2024_10
[H]N([H])c1nc(N([H])[H])c([C@@H](C[N+](=O)O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(N([H])[H])n1
|
0.844 | 0.844 | 1 | 0.84 | |||
|
OHD_TB2024_10
[H]N([H])c1nc(N([H])[H])c([C@H](C[N+](=O)O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(N([H])[H])n1
|
0.798 | 0.798 | 1 | 0.80 |
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_TB2024_10 [H]N([H])c1nc(N([H])[H])[n+]([H])c(N([H])[H])c1[C@@H](C[N+](=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -31.9605 | -1.07349 | 20 | 6 | Pose |
| OHD_TB2024_10 [H]N([H])c1nc(N([H])[H])[n+]([H])c(N([H])[H])c1[C@@H](C[N+](=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.664 | native_similarity | final_rank_score | -24.6521 | -1.00789 | 18 | 12 | Pose |
| OHD_TB2024_10 [H]N([H])c1nc(N([H])[H])c([C@@H](C[N+](=O)O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(N([H])[H])n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.2117 | -0.931471 | 19 | 10 | Pose |
| OHD_TB2024_10 [H]N([H])c1nc(N([H])[H])c([C@H](C[N+](=O)O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(N([H])[H])n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -22.7131 | -0.890252 | 18 | 5 | Pose |