1 compounds in matrix
4 best compound-target hits listed
4 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 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|
| ulfkktlib_2012 | 0.891 | 0.808 | 4 | 0.79 | 0.74 | 0.81 | 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_2012 | T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -23.3812 | -0.815417 | 19 | 11 | Pose |
| ulfkktlib_2012 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -19.0135 | -0.556999 | 13 | 8 | Pose |
| ulfkktlib_2012 | T03 native IFP available |
T03 selection_import_t03 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -20.1548 | -0.860383 | 12 | 7 | Pose |
| ulfkktlib_2012 | T19 native IFP available |
T19 selection_import_t19 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -38.1316 | -1.00365 | 25 | 14 | Pose |