1 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 | T05 | T06 | T10 | T14 |
|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_273
[H]N([H])N([H])c1nc(-c2cccc(Cl)c2)nc2ccccc12
|
0.891 | 0.833 | 4 | 0.87 | 0.82 | 0.89 | 0.76 |
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_273 [H]N([H])N([H])c1nc(-c2cccc(Cl)c2)nc2ccccc12 |
T10 native IFP available |
T10 selection_import_t10 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.588 | -1.40099 | 17 | 10 | Pose |
| OHD_Leishmania_273 [H]N([H])N([H])c1nc(-c2cccc(Cl)c2)nc2ccccc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -27.3923 | -1.48515 | 14 | 4 | Pose |
| OHD_Leishmania_273 [H]N([H])N([H])c1nc(-c2cccc(Cl)c2)nc2ccccc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -21.6042 | -1.21801 | 17 | 5 | Pose |
| OHD_Leishmania_273 [H]N([H])N([H])c1nc(-c2cccc(Cl)c2)nc2ccccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -21.488 | -1.22674 | 11 | 8 | Pose |