4 compounds in matrix
9 best compound-target hits listed
9 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 | T04 | T05 | T06 | T07 | T15 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3115 | 0.898 | 0.840 | 3 | 0.87 | 0.75 | 0.90 | ||||||
| ulfkktlib_3115 | 0.889 | 0.855 | 2 | 0.82 | 0.89 | |||||||
| ulfkktlib_3115 | 0.876 | 0.833 | 3 | 0.88 | 0.82 | 0.80 | ||||||
| ulfkktlib_3115 | 0.741 | 0.741 | 1 | 0.74 |
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_3115 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -18.8993 | -1.16066 | 11 | 7 | Pose |
| ulfkktlib_3115 | T21 native IFP available |
T21 selection_import_t21 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.6268 | -1.53984 | 17 | 8 | Pose |
| ulfkktlib_3115 | T04 native IFP available |
T04 selection_import_t04 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -31.6437 | -1.7656 | 11 | 13 | Pose |
| ulfkktlib_3115 | T05 native IFP available |
T05 selection_import_t05 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -34.433 | -1.9828 | 13 | 12 | Pose |
| ulfkktlib_3115 | T07 native IFP available |
T07 selection_import_t07 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -32.8846 | -1.93585 | 10 | 14 | Pose |
| ulfkktlib_3115 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -27.8436 | -1.46649 | 16 | 5 | Pose |
| ulfkktlib_3115 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.7152 | -1.37405 | 12 | 9 | Pose |
| ulfkktlib_3115 | T17 native IFP available |
T17 selection_import_t17 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -23.1385 | -1.46656 | 13 | 11 | Pose |
| ulfkktlib_3115 | T03 native IFP available |
T03 selection_import_t03 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -29.614 | -1.68095 | 8 | 9 | Pose |