8 compounds in matrix
21 best compound-target hits listed
16 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 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_124 | 0.898 | 0.852 | 2 | 0.90 | 0.81 | ||||||||||||||
| OHD_TC1_128 | 0.896 | 0.839 | 8 | 0.83 | 0.88 | 0.83 | 0.79 | 0.88 | 0.90 | 0.82 | 0.80 | ||||||||
| OHD_TC1_123 | 0.885 | 0.846 | 2 | 0.81 | 0.89 | ||||||||||||||
| OHD_TC1_122 | 0.868 | 0.806 | 4 | 0.74 | 0.81 | 0.80 | 0.87 | ||||||||||||
| OHD_TC1_12 | 0.855 | 0.855 | 1 | 0.86 | |||||||||||||||
| OHD_TC1_127 | 0.849 | 0.849 | 1 | 0.85 | |||||||||||||||
| OHD_Leishmania_486 | 0.834 | 0.834 | 1 | 0.83 | |||||||||||||||
| OHD_TC1_12 | 0.804 | 0.792 | 2 | 0.78 | 0.80 |
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_TC1_124 | T06 native IFP available |
T06 selection_import_t06 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -18.3074 | -1.24553 | 16 | 7 | Pose |
| OHD_TC1_128 | T13 native IFP available |
T13 selection_import_t13 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -26.0017 | -0.842886 | 20 | 9 | Pose |
| OHD_TC1_123 | T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -22.2151 | -1.54362 | 15 | 8 | Pose |
| OHD_TC1_128 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -23.824 | -0.813527 | 20 | 10 | Pose |
| OHD_TC1_128 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -22.1958 | -0.906175 | 20 | 4 | Pose |
| OHD_TC1_122 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -27.2292 | -1.57572 | 14 | 10 | Pose |
| OHD_TC1_12 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -18.4546 | -0.71323 | 20 | 3 | Pose |
| OHD_TC1_127 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -27.8511 | -1.17937 | 17 | 6 | Pose |
| OHD_Leishmania_486 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.9968 | -1.34317 | 11 | 4 | Pose |
| OHD_TC1_128 | T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.8317 | -0.837603 | 17 | 4 | Pose |
| OHD_TC1_128 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -11.4298 | -0.691133 | 22 | 2 | Pose |
| OHD_TC1_128 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -21.1159 | -0.670651 | 14 | 4 | Pose |
| OHD_TC1_122 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -25.4015 | -1.41095 | 11 | 4 | Pose |
| OHD_TC1_123 | T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.813 | -1.37643 | 10 | 2 | Pose |
| OHD_TC1_124 | T07 native IFP available |
T07 selection_import_t07 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -26.3855 | -1.62179 | 15 | 6 | Pose |
| OHD_TC1_12 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -17.7765 | -0.630449 | 19 | 2 | Pose |
| OHD_TC1_122 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -29.861 | -1.61043 | 12 | 5 | Pose |
| OHD_TC1_128 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -18.5063 | -0.637874 | 13 | 4 | Pose |
| OHD_TC1_128 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.3996 | -0.880164 | 17 | 5 | Pose |
| OHD_TC1_12 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -18.3985 | -0.679457 | 18 | 2 | Pose |
| OHD_TC1_122 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -29.6896 | -1.55021 | 9 | 6 | Pose |