2 compounds in matrix
9 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 | T03 | T04 | T05 | T06 | T07 | T08 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_127 | 1.000 | 0.949 | 5 | 0.89 | 0.95 | 0.91 | 1.00 | 1.00 | ||
| OHD_Leishmania_127 | 0.923 | 0.917 | 4 | 0.91 | 0.92 | 0.92 | 0.92 |
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_127 | T07 native IFP available |
T07 selection_import_t07 |
1.000 | - | 1.000 | native_similarity | - | - | - | 19 | 6 | Pose |
| OHD_Leishmania_127 | T08 native IFP available |
T08 selection_import_t08 |
1.000 | - | 1.000 | native_similarity | - | - | - | 19 | 6 | Pose |
| OHD_Leishmania_127 | T03 native IFP available |
T03 selection_import_t03 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -30.7846 | -0.780992 | 22 | 12 | Pose |
| OHD_Leishmania_127 | T08 native IFP available |
T08 selection_import_t08 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -38.3693 | -1.02977 | 23 | 9 | Pose |
| OHD_Leishmania_127 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.770 | native_similarity | final_rank_score | -43.1609 | -1.13927 | 24 | 9 | Pose |
| OHD_Leishmania_127 | T06 native IFP available |
T06 selection_import_t06 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -19.7957 | -0.688959 | 23 | 10 | Pose |
| OHD_Leishmania_127 | T04 native IFP available |
T04 selection_import_t04 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -23.6342 | -0.857405 | 15 | 6 | Pose |
| OHD_Leishmania_127 | T05 native IFP available |
T05 selection_import_t05 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -29.7793 | -0.832875 | 17 | 9 | Pose |
| OHD_Leishmania_127 | T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -31.4004 | -0.794938 | 21 | 10 | Pose |