3 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 | T04 | T08 | T15 |
|---|---|---|---|---|---|---|
| ulfkktlib_1025 | 0.866 | 0.866 | 1 | 0.87 | ||
| ulfkktlib_1025 | 0.804 | 0.804 | 1 | 0.80 | ||
| ulfkktlib_1025 | 0.800 | 0.800 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1025 | T08 native IFP available |
T08 selection_import_t08 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -34.1214 | -1.13166 | 19 | 3 | Pose |
| ulfkktlib_1025 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -28.0873 | -0.884592 | 16 | 3 | Pose |
| ulfkktlib_1025 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -21.5511 | -0.883853 | 10 | 1 | Pose |