5 compounds in matrix
9 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 | T03 | T05 | T11 | T15 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_1658 | 0.904 | 0.904 | 1 | 0.90 | ||||||
| ulfkktlib_165 | 0.850 | 0.805 | 2 | 0.76 | 0.85 | |||||
| ulfkktlib_1655 | 0.841 | 0.812 | 3 | 0.78 | 0.82 | 0.84 | ||||
| ulfkktlib_165 | 0.840 | 0.838 | 2 | 0.84 | 0.84 | |||||
| ulfkktlib_1653 | 0.801 | 0.801 | 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_1658 | T05 native IFP available |
T05 selection_import_t05 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -21.5773 | -0.868374 | 18 | 5 | Pose |
| ulfkktlib_165 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -20.3852 | -0.809111 | 18 | 5 | Pose |
| ulfkktlib_1655 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7127 | -0.557673 | 13 | 3 | Pose |
| ulfkktlib_165 | T22 native IFP available |
T22 selection_import_t22 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -27.5069 | -1.03668 | 26 | 7 | Pose |
| ulfkktlib_165 | T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -21.3519 | -0.794682 | 20 | 5 | Pose |
| ulfkktlib_1655 | T15 native IFP available |
T15 selection_import_t15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.4404 | -0.741713 | 13 | 3 | Pose |
| ulfkktlib_1653 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.1655 | -0.77641 | 12 | 4 | Pose |
| ulfkktlib_1655 | T03 native IFP available |
T03 selection_import_t03 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -23.0641 | -0.813775 | 11 | 4 | Pose |
| ulfkktlib_165 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -26.1019 | -0.897708 | 12 | 6 | Pose |