4 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 | T06 | T07 | T08 | T09 | T11 | T13 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_466
[H]n1cc([C@H]2CCC[N@@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1
|
0.887 | 0.875 | 3 | 0.89 | 0.88 | 0.86 | |||||
|
OHD_Leishmania_466
[H]n1cc([C@H]2CCCN(Cc3cccc(-c4ccncc4)c3)C2)cn1
|
0.855 | 0.855 | 1 | 0.85 | |||||||
|
OHD_Leishmania_466
[H]n1cc([C@@H]2CCC[N@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1
|
0.851 | 0.812 | 2 | 0.85 | 0.77 | ||||||
|
OHD_Leishmania_466
[H]n1cc([C@@H]2CCCN(Cc3cccc(-c4ccncc4)c3)C2)cn1
|
0.814 | 0.784 | 2 | 0.75 | 0.81 |
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_466 [H]n1cc([C@H]2CCC[N@@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -28.4424 | -1.25695 | 16 | 5 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@H]2CCC[N@@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -21.9731 | -0.986924 | 16 | 7 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@H]2CCC[N@@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T21 native IFP available |
T21 selection_import_t21 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -25.0648 | -1.10165 | 16 | 5 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@H]2CCCN(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -32.389 | -1.3728 | 18 | 3 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@@H]2CCC[N@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -20.4038 | -0.976324 | 17 | 2 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@@H]2CCCN(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -28.9375 | -1.2094 | 18 | 5 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@@H]2CCC[N@+]([H])(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.4897 | -0.995798 | 14 | 6 | Pose |
| OHD_Leishmania_466 [H]n1cc([C@@H]2CCCN(Cc3cccc(-c4ccncc4)c3)C2)cn1 |
T09 native IFP available |
T09 selection_import_t09 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -27.5637 | -1.18084 | 15 | 5 | Pose |