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 | T02 | T03 | T04 | T05 | T06 | T08 | T10 | T12 | T13 | T14 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275025498 | 0.934 | 0.829 | 14 | 0.84 | 0.83 | 0.81 | 0.83 | 0.85 | 0.80 | 0.85 | 0.91 | 0.88 | 0.77 | 0.80 | 0.71 | 0.79 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275025498 | T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.811 | native_similarity | final_rank_score | -26.8835 | -0.931199 | 17 | 15 | Pose |
| Z275025498 | T12 native IFP available |
T12 selection_import_t12 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -30.2735 | -1.04791 | 20 | 11 | Pose |
| Z275025498 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -25.0561 | -1.02887 | 17 | 14 | Pose |
| Z275025498 | T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -27.5829 | -0.90829 | 17 | 3 | Pose |
| Z275025498 | T10 native IFP available |
T10 selection_import_t10 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -25.4592 | -0.865213 | 17 | 9 | Pose |
| Z275025498 | T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -29.5048 | -0.981399 | 18 | 3 | Pose |
| Z275025498 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.9361 | -1.05333 | 16 | 3 | Pose |
| Z275025498 | T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -32.4787 | -1.04283 | 12 | 6 | Pose |
| Z275025498 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.5333 | -0.889133 | 11 | 2 | Pose |
| Z275025498 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.4635 | -0.751507 | 12 | 10 | Pose |
| Z275025498 | T08 native IFP available |
T08 selection_import_t08 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -33.9568 | -1.1526 | 15 | 4 | Pose |
| Z275025498 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -24.3789 | -0.781229 | 11 | 8 | Pose |
| Z275025498 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.9328 | -0.783465 | 9 | 5 | Pose |
| Z275025498 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -36.9499 | -1.21138 | 20 | 9 | Pose |