2 compounds in matrix
14 best compound-target hits listed
14 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC409 | T10 native IFP available |
T10 selection_import_t10 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -21.2224 | -0.91184 | 18 | 16 | Pose |
| TC409 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -20.8388 | -0.8242 | 11 | 8 | Pose |
| TC409 | T07 native IFP available |
T07 selection_import_t07 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -31.6245 | -1.25219 | 16 | 9 | Pose |
| TC409 | T08 native IFP available |
T08 selection_import_t08 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -31.7113 | -1.27784 | 15 | 8 | Pose |
| TC409 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -27.7816 | -1.14369 | 14 | 6 | Pose |
| TC409 | T06 native IFP available |
T06 selection_import_t06 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -23.9222 | -0.937238 | 18 | 2 | Pose |
| TC409 | T11 native IFP available |
T11 selection_import_t11 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -20.0097 | -0.991176 | 13 | 7 | Pose |
| TC409 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -28.6167 | -1.09214 | 17 | 6 | Pose |
| TC409 | T14 native IFP available |
T14 selection_import_t14 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -21.6183 | -0.893887 | 11 | 7 | Pose |
| TC409 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -21.4225 | -0.940522 | 10 | 3 | Pose |
| TC409 | T03 native IFP available |
T03 selection_import_t03 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -25.3758 | -1.06354 | 13 | 6 | Pose |
| TC409 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.4969 | -0.837071 | 14 | 1 | Pose |
| TC409 | T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -27.8173 | -1.09244 | 16 | 6 | Pose |
| TC409 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -22.0583 | -0.877203 | 12 | 8 | Pose |