3 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T06 | T08 | T11 | T14 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_292
[H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)CN1CCCC1
|
0.857 | 0.857 | 1 | 0.86 | |||||||
|
OHD_Leishmania_292
[H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1
|
0.857 | 0.809 | 6 | 0.80 | 0.81 | 0.81 | 0.82 | 0.75 | 0.86 | ||
|
OHD_Leishmania_292
[H]O[C@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1
|
0.797 | 0.797 | 1 | 0.80 |
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_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)CN1CCCC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -26.2169 | -0.844171 | 18 | 1 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -19.1872 | -0.618302 | 11 | 4 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -18.528 | -0.692956 | 14 | 3 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -18.4083 | -0.725206 | 16 | 1 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T08 native IFP available |
T08 selection_import_t08 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -29.2925 | -0.999172 | 21 | 3 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.118 | -0.81686 | 17 | 1 | Pose |
| OHD_Leishmania_292 [H]O[C@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -19.9192 | -0.740252 | 14 | 5 | Pose |
| OHD_Leishmania_292 [H]O[C@@H](COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)C[N+]1([H])CCCC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -20.6162 | -0.73263 | 22 | 4 | Pose |