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 | T06 | T07 | T12 | T13 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_335 | 0.918 | 0.861 | 6 | 0.80 | 0.86 | 0.91 | 0.88 | 0.79 | 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_335 | T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -27.306 | -1.15859 | 15 | 10 | Pose |
| OHD_Leishmania_335 | T12 native IFP available |
T12 selection_import_t12 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -25.3679 | -1.29213 | 17 | 11 | Pose |
| OHD_Leishmania_335 | T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -30.535 | -1.27654 | 17 | 6 | Pose |
| OHD_Leishmania_335 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -35.3418 | -1.49243 | 16 | 8 | Pose |
| OHD_Leishmania_335 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.8248 | -1.11862 | 17 | 4 | Pose |
| OHD_Leishmania_335 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -23.0522 | -1.0322 | 11 | 6 | Pose |