1 compounds in matrix
7 best compound-target hits listed
7 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 | T01 | T02 | T05 | T11 | T13 | T15 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_89
[H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1
|
0.884 | 0.821 | 7 | 0.83 | 0.84 | 0.82 | 0.88 | 0.82 | 0.80 | 0.74 |
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_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -25.6283 | -0.886025 | 16 | 5 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -28.0479 | -1.03166 | 20 | 3 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -26.3321 | -0.890118 | 17 | 5 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T13 native IFP available |
T13 selection_import_t13 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -26.126 | -0.955723 | 21 | 10 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T05 native IFP available |
T05 selection_import_t05 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.8555 | -0.958266 | 15 | 7 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.251 | -0.878649 | 16 | 4 | Pose |
| OHD_Leishmania_89 [H]N(c1ccc2c(N3CCOCC3)nn([H])c2c1)C1CCN(c2ccc(Cl)nn2)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -22.1023 | -0.774448 | 16 | 5 | Pose |