1 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T04 | T05 | T09 | T10 | T12 | T13 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456272 | 0.928 | 0.821 | 12 | 0.79 | 0.80 | 0.83 | 0.84 | 0.82 | 0.79 | 0.89 | 0.93 | 0.85 | 0.83 | 0.73 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456272 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.794 | native_similarity | final_rank_score | -22.5359 | -0.882026 | 16 | 9 | Pose |
| Z19456272 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -22.7336 | -0.908661 | 15 | 12 | Pose |
| Z19456272 | T13 native IFP available |
T13 selection_import_t13 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -28.0542 | -1.00835 | 19 | 9 | Pose |
| Z19456272 | T04 native IFP available |
T04 selection_import_t04 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -19.6635 | -0.811185 | 14 | 2 | Pose |
| Z19456272 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -20.1444 | -0.767307 | 15 | 8 | Pose |
| Z19456272 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -24.6674 | -0.940039 | 14 | 6 | Pose |
| Z19456272 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -28.8598 | -0.989791 | 13 | 6 | Pose |
| Z19456272 | T02 native IFP available |
T02 selection_import_t02 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -20.44 | -0.848148 | 19 | 3 | Pose |
| Z19456272 | T01 native IFP available |
T01 selection_import_t01 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -22.718 | -0.848599 | 16 | 5 | Pose |
| Z19456272 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -22.0808 | -0.874039 | 17 | 4 | Pose |
| Z19456272 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -21.3242 | -0.732121 | 16 | 5 | Pose |
| Z19456272 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -24.0955 | -0.829303 | 14 | 5 | Pose |