4 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T07 | T08 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_135 | 0.935 | 0.935 | 1 | 0.94 | ||||||
| ulfkktlib_1352 | 0.882 | 0.858 | 3 | 0.85 | 0.88 | 0.84 | ||||
| ulfkktlib_1354 | 0.854 | 0.854 | 1 | 0.85 | ||||||
| ulfkktlib_1357 | 0.774 | 0.749 | 2 | 0.72 | 0.77 |
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_135 | T21 native IFP available |
T21 selection_import_t21 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -19.6527 | -0.844018 | 17 | 11 | Pose |
| ulfkktlib_1352 | T06 native IFP available |
T06 selection_import_t06 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -21.2486 | -0.992886 | 19 | 4 | Pose |
| ulfkktlib_1354 | T08 native IFP available |
T08 selection_import_t08 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -28.2093 | -1.13898 | 16 | 8 | Pose |
| ulfkktlib_1352 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -21.7829 | -1.16189 | 14 | 9 | Pose |
| ulfkktlib_1352 | T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -26.0191 | -1.19971 | 18 | 4 | Pose |
| ulfkktlib_1357 | T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -17.0917 | -0.623987 | 9 | 7 | Pose |
| ulfkktlib_1357 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -26.4388 | -1.05204 | 20 | 5 | Pose |