3 compounds in matrix
8 best compound-target hits listed
8 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 | T04 | T12 | T13 | T15 | T16 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_102 | 0.876 | 0.789 | 5 | 0.88 | 0.76 | 0.73 | 0.77 | 0.81 | |||
| KB_Leish_102 | 0.846 | 0.846 | 1 | 0.85 | |||||||
| KB_Leish_102 | 0.784 | 0.740 | 2 | 0.78 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_102 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -23.8854 | -1.1661 | 20 | 7 | Pose |
| KB_Leish_102 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -26.4418 | -1.21105 | 17 | 5 | Pose |
| KB_Leish_102 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -18.9506 | -0.90001 | 9 | 3 | Pose |
| KB_Leish_102 | T04 native IFP available |
T04 selection_import_t04 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -26.4615 | -1.16983 | 13 | 2 | Pose |
| KB_Leish_102 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -16.4714 | -0.899115 | 14 | 7 | Pose |
| KB_Leish_102 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -24.1621 | -1.04822 | 13 | 5 | Pose |
| KB_Leish_102 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -22.0499 | -1.07972 | 11 | 6 | Pose |
| KB_Leish_102 | T19 native IFP available |
T19 selection_import_t19 |
0.696 | 1.000 | 0.132 | native_similarity | final_rank_score | -29.0391 | -1.34868 | 16 | 5 | Pose |