1 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.
| Compound | Best | Mean | Targets | T01 | T03 | T04 | T06 | T09 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z55694322 | 0.951 | 0.842 | 14 | 0.76 | 0.86 | 0.83 | 0.81 | 0.79 | 0.87 | 0.90 | 0.90 | 0.81 | 0.81 | 0.80 | 0.81 | 0.95 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z55694322 | T21 native IFP available |
T21 selection_import_t21 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -24.1504 | -0.808096 | 17 | 9 | Pose |
| Z55694322 | T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.727 | native_similarity | final_rank_score | -28.7073 | -0.909212 | 17 | 9 | Pose |
| Z55694322 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -26.3807 | -0.854024 | 19 | 7 | Pose |
| Z55694322 | T22 native IFP available |
T22 selection_import_t22 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -33.8589 | -1.11254 | 20 | 9 | Pose |
| Z55694322 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -25.3439 | -0.806706 | 18 | 5 | Pose |
| Z55694322 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -27.1331 | -0.843726 | 17 | 2 | Pose |
| Z55694322 | T04 native IFP available |
T04 selection_import_t04 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -23.1308 | -0.742763 | 15 | 0 | Pose |
| Z55694322 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -20.3004 | -0.695296 | 17 | 1 | Pose |
| Z55694322 | T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -19.006 | -0.744991 | 19 | 2 | Pose |
| Z55694322 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.2941 | -0.693175 | 15 | 6 | Pose |
| Z55694322 | T14 native IFP available |
T14 selection_import_t14 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -21.5538 | -0.72495 | 19 | 6 | Pose |
| Z55694322 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.0358 | -0.67542 | 19 | 6 | Pose |
| Z55694322 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -30.0151 | -0.935582 | 17 | 4 | Pose |
| Z55694322 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.1696 | -0.781972 | 14 | 4 | Pose |