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.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T06 | T08 | T09 | T12 | T13 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z33480205 | 0.937 | 0.821 | 12 | 0.80 | 0.81 | 0.84 | 0.78 | 0.84 | 0.81 | 0.75 | 0.94 | 0.86 | 0.76 | 0.79 | 0.86 | ||
| KB_Leish_92 | 0.777 | 0.774 | 2 | 0.78 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z33480205 | T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -27.9483 | -1.00198 | 16 | 10 | Pose |
| Z33480205 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -28.54 | -1.01947 | 16 | 12 | Pose |
| Z33480205 | T21 native IFP available |
T21 selection_import_t21 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -27.3309 | -0.914987 | 15 | 9 | Pose |
| Z33480205 | T05 native IFP available |
T05 selection_import_t05 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -33.9917 | -1.20918 | 16 | 9 | Pose |
| Z33480205 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -31.7742 | -1.13239 | 15 | 5 | Pose |
| Z33480205 | T08 native IFP available |
T08 selection_import_t08 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -32.8902 | -1.20281 | 13 | 7 | Pose |
| Z33480205 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -29.6551 | -1.03134 | 15 | 2 | Pose |
| Z33480205 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -29.7653 | -0.995405 | 14 | 2 | Pose |
| Z33480205 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.8412 | -0.714533 | 11 | 6 | Pose |
| KB_Leish_92 | T06 native IFP available |
T06 selection_import_t06 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -22.7391 | -0.843224 | 16 | 1 | Pose |
| Z33480205 | T04 native IFP available |
T04 selection_import_t04 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -26.2449 | -0.950392 | 11 | 0 | Pose |
| KB_Leish_92 | T19 native IFP available |
T19 selection_import_t19 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -30.8884 | -1.19648 | 17 | 7 | Pose |
| Z33480205 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.1254 | -0.802309 | 12 | 6 | Pose |
| Z33480205 | T09 native IFP available |
T09 selection_import_t09 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -30.2454 | -1.06666 | 15 | 6 | Pose |