7 compounds in matrix
14 best compound-target hits listed
10 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 | T05 | T06 | T08 | T09 | T12 | T16 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_8 | 0.889 | 0.792 | 3 | 0.89 | 0.73 | 0.76 | |||||||
| KB_Leish_88 | 0.859 | 0.844 | 2 | 0.83 | 0.86 | ||||||||
| KB_Leish_86 | 0.845 | 0.826 | 2 | 0.81 | 0.85 | ||||||||
| KB_Leish_82 | 0.844 | 0.835 | 3 | 0.84 | 0.84 | 0.82 | |||||||
| KB_Leish_88 | 0.841 | 0.841 | 1 | 0.84 | |||||||||
| KB_Leish_81 | 0.805 | 0.766 | 2 | 0.73 | 0.81 | ||||||||
| Z653340682 | 0.780 | 0.780 | 1 | 0.78 |
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_8 | T09 native IFP available |
T09 selection_import_t09 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -15.9798 | -1.09709 | 16 | 5 | Pose |
| KB_Leish_88 | T12 native IFP available |
T12 selection_import_t12 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -28.5339 | -1.22625 | 15 | 11 | Pose |
| KB_Leish_86 | T12 native IFP available |
T12 selection_import_t12 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -25.4259 | -1.17631 | 14 | 13 | Pose |
| KB_Leish_82 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.0062 | -1.01021 | 19 | 3 | Pose |
| KB_Leish_82 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -15.856 | -0.859557 | 20 | 3 | Pose |
| KB_Leish_88 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -31.6879 | -1.442 | 15 | 6 | Pose |
| KB_Leish_88 | T05 native IFP available |
T05 selection_import_t05 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -32.9251 | -1.44048 | 11 | 4 | Pose |
| KB_Leish_82 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.3364 | -0.798644 | 13 | 4 | Pose |
| KB_Leish_86 | T05 native IFP available |
T05 selection_import_t05 |
0.806 | 1.000 | 0.447 | native_similarity | final_rank_score | -28.1611 | -1.26112 | 13 | 6 | Pose |
| KB_Leish_81 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -19.4801 | -0.704504 | 9 | 7 | Pose |
| Z653340682 | T06 native IFP available |
T06 selection_import_t06 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -17.5241 | -0.97239 | 15 | 0 | Pose |
| KB_Leish_8 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -11.5059 | -0.917607 | 13 | 5 | Pose |
| KB_Leish_8 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -25.0044 | -1.02648 | 13 | 4 | Pose |
| KB_Leish_81 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -32.1369 | -1.16364 | 17 | 6 | Pose |