2 compounds in matrix
13 best compound-target hits listed
13 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 | T05 | T06 | T09 | T10 | T13 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_41 | 0.984 | 0.873 | 7 | 0.84 | 0.85 | 0.91 | 0.85 | 0.83 | 0.85 | 0.98 | ||||||
| KB_Leish_41 | 0.903 | 0.837 | 6 | 0.87 | 0.89 | 0.82 | 0.90 | 0.79 | 0.76 |
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_41 | T20 native IFP available |
T20 selection_import_t20 |
0.984 | 1.000 | 0.956 | native_similarity | final_rank_score | -16.016 | -0.633174 | 9 | 7 | Pose |
| KB_Leish_41 | T06 native IFP available |
T06 selection_import_t06 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -21.812 | -0.766088 | 21 | 5 | Pose |
| KB_Leish_41 | T10 native IFP available |
T10 selection_import_t10 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -25.2145 | -0.802925 | 20 | 8 | Pose |
| KB_Leish_41 | T05 native IFP available |
T05 selection_import_t05 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -32.0443 | -0.928251 | 17 | 9 | Pose |
| KB_Leish_41 | T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.1008 | -0.819949 | 21 | 5 | Pose |
| KB_Leish_41 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -23.9292 | -0.964933 | 20 | 7 | Pose |
| KB_Leish_41 | T17 native IFP available |
T17 selection_import_t17 |
0.848 | 1.000 | 0.566 | native_similarity | final_rank_score | -23.2371 | -0.767516 | 22 | 4 | Pose |
| KB_Leish_41 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -27.7271 | -0.943381 | 17 | 11 | Pose |
| KB_Leish_41 | T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -30.3537 | -0.856981 | 18 | 6 | Pose |
| KB_Leish_41 | T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -25.106 | -0.842022 | 19 | 5 | Pose |
| KB_Leish_41 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -26.6984 | -0.937426 | 21 | 5 | Pose |
| KB_Leish_41 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -25.5926 | -0.717975 | 13 | 4 | Pose |
| KB_Leish_41 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -24.2658 | -0.675873 | 13 | 4 | Pose |