2 compounds in matrix
10 best compound-target hits listed
10 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 | T01 | T02 | T06 | T10 | T11 | T14 | T16 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1134 | 0.922 | 0.825 | 8 | 0.88 | 0.87 | 0.83 | 0.84 | 0.77 | 0.76 | 0.73 | 0.92 | ||
| ulfkktlib_1134 | 0.853 | 0.847 | 2 | 0.84 | 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_1134 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -19.109 | -0.722597 | 12 | 4 | Pose |
| ulfkktlib_1134 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -21.9482 | -0.988168 | 18 | 4 | Pose |
| ulfkktlib_1134 | T02 native IFP available |
T02 selection_import_t02 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -18.385 | -0.98825 | 16 | 4 | Pose |
| ulfkktlib_1134 | T21 native IFP available |
T21 selection_import_t21 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -22.6535 | -0.933467 | 13 | 8 | Pose |
| ulfkktlib_1134 | T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -18.4405 | -0.911476 | 12 | 6 | Pose |
| ulfkktlib_1134 | T10 native IFP available |
T10 selection_import_t10 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -24.6689 | -0.936734 | 15 | 7 | Pose |
| ulfkktlib_1134 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -18.7798 | -0.973308 | 18 | 1 | Pose |
| ulfkktlib_1134 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.9988 | -0.848632 | 17 | 4 | Pose |
| ulfkktlib_1134 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -25.3998 | -0.926842 | 15 | 4 | Pose |
| ulfkktlib_1134 | T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -32.2347 | -1.19406 | 18 | 7 | Pose |