2 compounds in matrix
16 best compound-target hits listed
16 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49633576 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.827 | native_similarity | final_rank_score | -23.637 | -1.10206 | 19 | 16 | Pose |
| Z49633576 | T22 native IFP available |
T22 selection_import_t22 |
0.928 | 1.000 | 0.794 | native_similarity | final_rank_score | -33.5359 | -1.23245 | 23 | 14 | Pose |
| Z49633576 | T10 native IFP available |
T10 selection_import_t10 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -25.0444 | -1.03684 | 15 | 11 | Pose |
| Z49633576 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -23.7831 | -0.995124 | 17 | 11 | Pose |
| Z49633576 | T08 native IFP available |
T08 selection_import_t08 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -35.5119 | -1.21638 | 17 | 11 | Pose |
| Z49633576 | T13 native IFP available |
T13 selection_import_t13 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -29.3846 | -1.04999 | 17 | 12 | Pose |
| Z49633576 | T05 native IFP available |
T05 selection_import_t05 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -27.9306 | -0.958585 | 14 | 8 | Pose |
| Z49633576 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -17.4184 | -0.858251 | 18 | 6 | Pose |
| Z49633576 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -26.7529 | -1.13727 | 19 | 10 | Pose |
| Z49633576 | T17 native IFP available |
T17 selection_import_t17 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -21.8538 | -0.756077 | 17 | 8 | Pose |
| Z49633576 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -18.0833 | -0.734441 | 7 | 7 | Pose |
| Z49633576 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -19.1394 | -0.722846 | 9 | 4 | Pose |
| Z49633576 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -22.274 | -0.832977 | 10 | 10 | Pose |
| Z49633576 | T19 native IFP available |
T19 selection_import_t19 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -33.3039 | -1.22494 | 22 | 11 | Pose |
| Z49633576 | T03 native IFP available |
T03 selection_import_t03 |
0.747 | 1.000 | 0.277 | native_similarity | final_rank_score | -22.4387 | -1.01606 | 12 | 11 | Pose |
| Z49633576 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -20.3444 | -0.914409 | 15 | 11 | Pose |