4 compounds in matrix
5 best compound-target hits listed
4 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 | T18 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_Leishmania_407 | 0.851 | 0.851 | 1 | 0.85 | |||
| OHD_Leishmania_407 | 0.840 | 0.806 | 2 | 0.77 | 0.84 | ||
| OHD_Leishmania_407 | 0.827 | 0.827 | 1 | 0.83 | |||
| OHD_Leishmania_407 | 0.799 | 0.799 | 1 | 0.80 |
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_407 | T03 native IFP available |
T03 selection_import_t03 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -25.7588 | -1.20346 | 17 | 10 | Pose |
| OHD_Leishmania_407 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -20.725 | -0.786479 | 9 | 4 | Pose |
| OHD_Leishmania_407 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.4286 | -1.1182 | 18 | 5 | Pose |
| OHD_Leishmania_407 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -15.6789 | -0.776961 | 10 | 4 | Pose |
| OHD_Leishmania_407 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -16.4473 | -0.881302 | 9 | 2 | Pose |