2 compounds in matrix
15 best compound-target hits listed
15 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 | T06 | T07 | T08 | T09 | T11 | T12 | T14 | T15 | T17 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_480 | 0.882 | 0.821 | 6 | 0.81 | 0.80 | 0.82 | 0.88 | 0.82 | 0.79 | |||||||||
| OHD_Leishmania_480 | 0.875 | 0.827 | 9 | 0.85 | 0.82 | 0.87 | 0.87 | 0.84 | 0.75 | 0.83 | 0.78 | 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_480 | T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -25.6083 | -0.748837 | 18 | 4 | Pose |
| OHD_Leishmania_480 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -31.4622 | -0.938147 | 17 | 5 | Pose |
| OHD_Leishmania_480 | T08 native IFP available |
T08 selection_import_t08 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -34.6797 | -0.961909 | 19 | 6 | Pose |
| OHD_Leishmania_480 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -26.2534 | -0.800955 | 19 | 3 | Pose |
| OHD_Leishmania_480 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.4372 | -0.666731 | 12 | 6 | Pose |
| OHD_Leishmania_480 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -21.543 | -0.595766 | 10 | 5 | Pose |
| OHD_Leishmania_480 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.067 | -0.674628 | 15 | 4 | Pose |
| OHD_Leishmania_480 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -28.9563 | -0.842635 | 19 | 3 | Pose |
| OHD_Leishmania_480 | T17 native IFP available |
T17 selection_import_t17 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.5687 | -0.641834 | 20 | 4 | Pose |
| OHD_Leishmania_480 | T03 native IFP available |
T03 selection_import_t03 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -25.7463 | -0.770344 | 15 | 1 | Pose |
| OHD_Leishmania_480 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -24.4048 | -0.753324 | 18 | 5 | Pose |
| OHD_Leishmania_480 | T06 native IFP available |
T06 selection_import_t06 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -20.7118 | -0.756542 | 21 | 2 | Pose |
| OHD_Leishmania_480 | T19 native IFP available |
T19 selection_import_t19 |
0.788 | 1.000 | 0.395 | native_similarity | final_rank_score | -30.2726 | -0.88945 | 14 | 3 | Pose |
| OHD_Leishmania_480 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -19.0113 | -0.599555 | 11 | 3 | Pose |
| OHD_Leishmania_480 | T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -25.3827 | -0.666768 | 16 | 4 | Pose |