1 compounds in matrix
1 best compound-target hits listed
1 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 | T20 |
|---|---|---|---|---|
|
OHD_Leishmania_309
[H][N+]1(C)CCN(c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C5=O)cc2)CC1
|
0.835 | 0.835 | 1 | 0.83 |
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_Leishmania_309 [H][N+]1(C)CCN(c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C5=O)cc2)CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.4181 | -0.472135 | 14 | 2 | Pose |