3 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 | T02 | T08 | T14 |
|---|---|---|---|---|---|---|
|
OHD_Leishmania_122
[H]Oc1c([C@@H](c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1
|
0.834 | 0.834 | 1 | 0.83 | ||
|
OHD_Leishmania_122
[H]n1c(C)c([C@H](c2cccc(C(F)(F)F)c2)[C@@H]2C(=O)N(c3ccccc3)N=C2C)c(=O)n1-c1ccccc1
|
0.816 | 0.816 | 1 | 0.82 | ||
|
OHD_Leishmania_122
[H]Oc1c([C@H](c2cccc(C(F)(F)F)c2)[C@@H]2C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1
|
0.778 | 0.778 | 1 | 0.78 |
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_122 [H]Oc1c([C@@H](c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.6922 | -0.736306 | 20 | 0 | Pose |
| OHD_Leishmania_122 [H]n1c(C)c([C@H](c2cccc(C(F)(F)F)c2)[C@@H]2C(=O)N(c3ccccc3)N=C2C)c(=O)n1-c1ccccc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -31.1154 | -0.950542 | 19 | 4 | Pose |
| OHD_Leishmania_122 [H]Oc1c([C@H](c2cccc(C(F)(F)F)c2)[C@@H]2C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -29.0959 | -0.60373 | 15 | 3 | Pose |