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 | T06 | T08 | T11 |
|---|---|---|---|---|---|---|
| ulfkktlib_1159 | 0.896 | 0.877 | 2 | 0.90 | 0.86 | |
| ulfkktlib_1159 | 0.854 | 0.854 | 1 | 0.85 |
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_1159 | T06 native IFP available |
T06 selection_import_t06 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -19.4265 | -1.14631 | 18 | 6 | Pose |
| ulfkktlib_1159 | T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -31.3513 | -1.543 | 16 | 5 | Pose |
| ulfkktlib_1159 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -19.9047 | -1.17378 | 13 | 4 | Pose |