3 compounds in matrix
14 best compound-target hits listed
14 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 | T03 | T07 | T08 | T09 | T11 | T14 | T15 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_291 | 0.925 | 0.836 | 6 | 0.87 | 0.81 | 0.80 | 0.83 | 0.79 | 0.92 | ||||||||
| OHD_Leishmania_291 | 0.861 | 0.810 | 6 | 0.82 | 0.81 | 0.86 | 0.81 | 0.75 | 0.81 | ||||||||
| OHD_Leishmania_291 | 0.830 | 0.828 | 2 | 0.83 | 0.83 |
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_291 | T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -23.9393 | -0.646675 | 18 | 6 | Pose |
| OHD_Leishmania_291 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -26.5185 | -0.686468 | 19 | 3 | Pose |
| OHD_Leishmania_291 | T11 native IFP available |
T11 selection_import_t11 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -22.7951 | -0.670586 | 17 | 6 | Pose |
| OHD_Leishmania_291 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -23.4124 | -0.669496 | 17 | 2 | Pose |
| OHD_Leishmania_291 | T15 native IFP available |
T15 selection_import_t15 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -21.9181 | -0.603254 | 20 | 1 | Pose |
| OHD_Leishmania_291 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -23.1203 | -0.632471 | 22 | 1 | Pose |
| OHD_Leishmania_291 | T07 native IFP available |
T07 selection_import_t07 |
0.816 | 1.000 | 0.476 | native_similarity | final_rank_score | -29.6147 | -0.785627 | 17 | 2 | Pose |
| OHD_Leishmania_291 | T08 native IFP available |
T08 selection_import_t08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -29.0923 | -0.760166 | 18 | 2 | Pose |
| OHD_Leishmania_291 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -20.5442 | -0.480348 | 13 | 1 | Pose |
| OHD_Leishmania_291 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -19.8543 | -0.530249 | 17 | 2 | Pose |
| OHD_Leishmania_291 | T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -24.439 | -0.635792 | 17 | 4 | Pose |
| OHD_Leishmania_291 | T14 native IFP available |
T14 selection_import_t14 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -27.5364 | -0.58667 | 18 | 3 | Pose |
| OHD_Leishmania_291 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -21.5427 | -0.521697 | 17 | 3 | Pose |
| OHD_Leishmania_291 | T18 native IFP available |
T18 selection_import_t18 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -17.9095 | -0.517338 | 18 | 5 | Pose |