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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49605060 | T11 native IFP available |
T11 selection_import_t11 |
0.921 | 1.000 | 0.773 | native_similarity | final_rank_score | -27.0004 | -0.908332 | 16 | 7 | Pose |
| Z49605060 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -31.045 | -1.01023 | 17 | 12 | Pose |
| Z49605060 | T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -21.5961 | -1.03551 | 18 | 9 | Pose |
| Z49605060 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -19.456 | -0.850416 | 11 | 12 | Pose |
| Z49605060 | T05 native IFP available |
T05 selection_import_t05 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -20.0297 | -1.05953 | 12 | 5 | Pose |
| Z49605060 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -35.5375 | -1.09378 | 24 | 7 | Pose |
| Z49605060 | T03 native IFP available |
T03 selection_import_t03 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -32.6346 | -1.06094 | 14 | 3 | Pose |
| Z49605060 | T07 native IFP available |
T07 selection_import_t07 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -31.9367 | -1.28056 | 14 | 8 | Pose |
| Z49605060 | T17 native IFP available |
T17 selection_import_t17 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -23.8179 | -0.885977 | 15 | 8 | Pose |
| Z49605060 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -36.6954 | -1.2299 | 11 | 12 | Pose |
| Z49605060 | T22 native IFP available |
T22 selection_import_t22 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -30.9661 | -1.195 | 24 | 12 | Pose |
| Z49605060 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.2394 | -0.890577 | 16 | 9 | Pose |
| Z49605060 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -27.1637 | -0.87843 | 14 | 5 | Pose |
| Z49605060 | T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -26.3867 | -1.06546 | 14 | 8 | Pose |