2 compounds in matrix
4 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 | T03 | T05 | T12 |
|---|---|---|---|---|---|---|
| ulfkktlib_2003 | 0.911 | 0.866 | 3 | 0.83 | 0.85 | 0.91 |
| ulfkktlib_2003 | 0.891 | 0.891 | 1 | 0.89 |
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_2003 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -28.8085 | -0.95143 | 18 | 9 | Pose |
| ulfkktlib_2003 | T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -29.2024 | -0.957591 | 17 | 8 | Pose |
| ulfkktlib_2003 | T05 native IFP available |
T05 selection_import_t05 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -25.547 | -0.956902 | 15 | 9 | Pose |
| ulfkktlib_2003 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -20.6619 | -0.945968 | 16 | 3 | Pose |