2 compounds in matrix
10 best compound-target hits listed
10 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 | T05 | T07 | T08 | T09 | T10 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_376 | 0.913 | 0.841 | 9 | 0.88 | 0.90 | 0.91 | 0.79 | 0.87 | 0.78 | 0.77 | 0.78 | 0.87 | |
| OHD_Leishmania_376 | 0.874 | 0.874 | 1 | 0.87 |
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_376 | T08 native IFP available |
T08 selection_import_t08 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -33.8634 | -1.3032 | 17 | 6 | Pose |
| OHD_Leishmania_376 | T05 native IFP available |
T05 selection_import_t05 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -28.8385 | -1.14676 | 19 | 7 | Pose |
| OHD_Leishmania_376 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -30.1724 | -1.09051 | 17 | 6 | Pose |
| OHD_Leishmania_376 | T10 native IFP available |
T10 selection_import_t10 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -21.0159 | -0.920544 | 15 | 12 | Pose |
| OHD_Leishmania_376 | T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -21.6887 | -0.806911 | 10 | 5 | Pose |
| OHD_Leishmania_376 | T07 native IFP available |
T07 selection_import_t07 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -32.028 | -1.21674 | 15 | 7 | Pose |
| OHD_Leishmania_376 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -31.0336 | -1.0648 | 17 | 6 | Pose |
| OHD_Leishmania_376 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.0158 | -0.834551 | 11 | 4 | Pose |
| OHD_Leishmania_376 | T14 native IFP available |
T14 selection_import_t14 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -21.5439 | -0.851804 | 20 | 6 | Pose |
| OHD_Leishmania_376 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.7969 | -0.900816 | 15 | 5 | Pose |