1 compounds in matrix
6 best compound-target hits listed
6 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 | T04 | T07 | T08 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_346 | 0.908 | 0.830 | 6 | 0.75 | 0.81 | 0.87 | 0.85 | 0.78 | 0.91 |
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_346 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -24.5001 | -1.07097 | 18 | 5 | Pose |
| OHD_Leishmania_346 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -28.8045 | -1.29256 | 17 | 8 | Pose |
| OHD_Leishmania_346 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -31.136 | -1.3806 | 15 | 6 | Pose |
| OHD_Leishmania_346 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -19.339 | -1.00522 | 11 | 1 | Pose |
| OHD_Leishmania_346 | T14 native IFP available |
T14 selection_import_t14 |
0.781 | 1.000 | 0.376 | native_similarity | final_rank_score | -16.8599 | -0.940797 | 10 | 7 | Pose |
| OHD_Leishmania_346 | T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.6127 | -1.10745 | 10 | 4 | Pose |