2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44848907 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -33.8349 | -0.787302 | 18 | 10 | Pose |
| Z44848907 | T22 native IFP available |
T22 selection_import_t22 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -28.2644 | -0.85151 | 26 | 7 | Pose |
| Z44848907 | T05 native IFP available |
T05 selection_import_t05 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -26.296 | -0.818739 | 15 | 2 | Pose |
| Z44848907 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -24.416 | -0.85465 | 16 | 3 | Pose |
| Z44848907 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -19.2757 | -0.598552 | 13 | 6 | Pose |
| Z44848907 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.0767 | -0.730944 | 18 | 3 | Pose |
| Z44848907 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -17.4267 | -0.72906 | 16 | 3 | Pose |
| Z44848907 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -26.298 | -0.600788 | 14 | 2 | Pose |
| Z44848907 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -20.0039 | -0.620927 | 20 | 5 | Pose |