2 compounds in matrix
10 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_124 | 0.946 | 0.890 | 7 | 0.81 | 0.91 | 0.95 | 0.92 | 0.94 | 0.82 | 0.88 | |||
| OHD_Leishmania_124 | 0.924 | 0.913 | 3 | 0.90 | 0.92 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_124 | T06 native IFP available |
T06 selection_import_t06 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -25.8189 | -0.83407 | 22 | 8 | Pose |
| OHD_Leishmania_124 | T09 native IFP available |
T09 selection_import_t09 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -28.3698 | -0.887957 | 19 | 11 | Pose |
| OHD_Leishmania_124 | T08 native IFP available |
T08 selection_import_t08 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -32.4057 | -1.06159 | 19 | 8 | Pose |
| OHD_Leishmania_124 | T07 native IFP available |
T07 selection_import_t07 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -34.8941 | -1.1484 | 20 | 9 | Pose |
| OHD_Leishmania_124 | T04 native IFP available |
T04 selection_import_t04 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -32.7223 | -1.02586 | 14 | 8 | Pose |
| OHD_Leishmania_124 | T05 native IFP available |
T05 selection_import_t05 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -29.4225 | -0.844147 | 17 | 7 | Pose |
| OHD_Leishmania_124 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -24.7338 | -0.863725 | 22 | 11 | Pose |
| OHD_Leishmania_124 | T20 native IFP available |
T20 selection_import_t20 |
0.883 | 1.000 | 0.666 | native_similarity | final_rank_score | -15.3983 | -0.558397 | 15 | 6 | Pose |
| OHD_Leishmania_124 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.8858 | -0.588615 | 13 | 4 | Pose |
| OHD_Leishmania_124 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.2953 | -0.886547 | 17 | 6 | Pose |