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 | T10 | T12 | T13 | T14 |
|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_192
[H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1
|
0.954 | 0.883 | 4 | 0.95 | 0.91 | 0.84 | 0.82 |
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_192 [H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -21.3887 | -1.04789 | 16 | 16 | Pose |
| OHD_Leishmania_192 [H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -8.74153 | -1.12048 | 20 | 13 | Pose |
| OHD_Leishmania_192 [H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -27.2905 | -1.19447 | 19 | 10 | Pose |
| OHD_Leishmania_192 [H]Oc1ccc(C[C@@H](OC(=O)CCc2ccc(O[H])c(O[H])c2)C(=O)O)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -19.5142 | -0.89277 | 13 | 8 | Pose |