1 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 | T11 | T20 |
|---|---|---|---|---|---|
|
OHD_TB2023_5
[H]N([H])/C(=N\c1ccc(N([H])C(=O)c2ccc(N([H])C(c3ccccn3)=[N+]([H])[H])c(Cl)c2)cc1Cl)c1ccccn1
|
0.940 | 0.911 | 2 | 0.88 | 0.94 |
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_TB2023_5 [H]N([H])/C(=N\c1ccc(N([H])C(=O)c2ccc(N([H])C(c3ccccn3)=[N+]([H])[H])c(Cl)c2)cc1Cl)c1ccccn1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -19.0994 | -0.551318 | 14 | 6 | Pose |
| OHD_TB2023_5 [H]N([H])/C(=N\c1ccc(N([H])C(=O)c2ccc(N([H])C(c3ccccn3)=[N+]([H])[H])c(Cl)c2)cc1Cl)c1ccccn1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -29.6239 | -0.76041 | 20 | 5 | Pose |