7 compounds in matrix
13 best compound-target hits listed
11 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 | T06 | T08 | T09 | T11 | T12 | T16 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_45 | 0.915 | 0.915 | 1 | 0.92 | ||||||||||
| OHD_Leishmania_45 | 0.911 | 0.911 | 1 | 0.91 | ||||||||||
| OHD_Leishmania_45 | 0.867 | 0.867 | 1 | 0.87 | ||||||||||
| OHD_Leishmania_456 | 0.852 | 0.791 | 5 | 0.79 | 0.83 | 0.85 | 0.73 | 0.75 | ||||||
| OHD_Leishmania_454 | 0.840 | 0.808 | 3 | 0.79 | 0.80 | 0.84 | ||||||||
| OHD_Leishmania_45 | 0.837 | 0.837 | 1 | 0.84 | ||||||||||
| OHD_Leishmania_458 | 0.816 | 0.816 | 1 | 0.82 |
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_45 | T17 native IFP available |
T17 selection_import_t17 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -14.6802 | -0.435479 | 23 | 7 | Pose |
| OHD_Leishmania_45 | T01 native IFP available |
T01 selection_import_t01 |
0.911 | 1.000 | 0.744 | native_similarity | final_rank_score | -17.5101 | -0.480018 | 22 | 6 | Pose |
| OHD_Leishmania_45 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -29.0902 | -0.567266 | 23 | 16 | Pose |
| OHD_Leishmania_456 | T12 native IFP available |
T12 selection_import_t12 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -31.2387 | -1.26117 | 14 | 12 | Pose |
| OHD_Leishmania_454 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -23.4952 | -0.896999 | 19 | 2 | Pose |
| OHD_Leishmania_45 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -34.3593 | -0.454895 | 20 | 9 | Pose |
| OHD_Leishmania_456 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -30.4982 | -1.37861 | 15 | 6 | Pose |
| OHD_Leishmania_458 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -13.5741 | -0.741047 | 21 | 1 | Pose |
| OHD_Leishmania_454 | T08 native IFP available |
T08 selection_import_t08 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -30.2951 | -1.18929 | 16 | 7 | Pose |
| OHD_Leishmania_456 | T03 native IFP available |
T03 selection_import_t03 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -20.7475 | -1.1403 | 13 | 6 | Pose |
| OHD_Leishmania_454 | T04 native IFP available |
T04 selection_import_t04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -23.7763 | -0.922612 | 9 | 2 | Pose |
| OHD_Leishmania_456 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -17.2426 | -0.910607 | 18 | 6 | Pose |
| OHD_Leishmania_456 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.9638 | -0.987778 | 13 | 5 | Pose |