2 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T18 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_238 | 0.852 | 0.820 | 2 | 0.79 | 0.85 | |
| OHD_Leishmania_238 | 0.830 | 0.830 | 1 | 0.83 |
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_238 | T18 native IFP available |
T18 selection_import_t18 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -19.8287 | -0.646468 | 15 | 5 | Pose |
| OHD_Leishmania_238 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -17.8188 | -0.731301 | 21 | 2 | Pose |
| OHD_Leishmania_238 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.4594 | -0.755543 | 17 | 3 | Pose |