4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56174642 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -24.2954 | -0.968206 | 12 | 8 | Pose |
| Z56174642 | T13 native IFP available |
T13 selection_import_t13 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -28.0995 | -1.10448 | 15 | 9 | Pose |
| Z56174642 | T07 native IFP available |
T07 selection_import_t07 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -28.7598 | -1.23843 | 16 | 2 | Pose |
| Z56174642 | T20 native IFP available |
T20 selection_import_t20 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -18.1945 | -0.857541 | 5 | 8 | Pose |
| Z56174642 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.1229 | -1.0217 | 14 | 6 | Pose |
| Z56174642 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -21.8179 | -0.924102 | 11 | 5 | Pose |
| Z56174642 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -20.4477 | -0.961151 | 12 | 4 | Pose |
| Z56174642 | T11 native IFP available |
T11 selection_import_t11 |
0.738 | 1.000 | 0.252 | native_similarity | final_rank_score | -23.6767 | -1.01467 | 17 | 4 | Pose |
| Z56174642 | T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -32.8697 | -1.40043 | 19 | 7 | Pose |