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 | T05 | T12 | T18 |
|---|---|---|---|---|---|---|
| ulfkktlib_1919 | 0.941 | 0.890 | 2 | 0.84 | 0.94 | |
| ulfkktlib_191 | 0.795 | 0.795 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1919 | T12 native IFP available |
T12 selection_import_t12 |
0.941 | 1.000 | 0.830 | native_similarity | final_rank_score | -23.838 | -0.933446 | 16 | 8 | Pose |
| ulfkktlib_1919 | T05 native IFP available |
T05 selection_import_t05 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -27.4123 | -0.96122 | 14 | 7 | Pose |
| ulfkktlib_191 | T18 native IFP available |
T18 selection_import_t18 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -19.9363 | -0.688859 | 9 | 3 | Pose |