6 compounds in matrix
11 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 | T02 | T06 | T07 | T08 | T11 | T12 | T15 | T16 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_119 | 0.928 | 0.928 | 1 | 0.93 | |||||||||
| OHD_TC1_11 | 0.881 | 0.881 | 1 | 0.88 | |||||||||
| OHD_TC1_11 | 0.835 | 0.790 | 3 | 0.83 | 0.83 | 0.70 | |||||||
| OHD_TC1_11 | 0.828 | 0.794 | 2 | 0.83 | 0.76 | ||||||||
| OHD_TC1_11 | 0.811 | 0.792 | 2 | 0.77 | 0.81 | ||||||||
| OHD_TC1_111 | 0.780 | 0.778 | 2 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_119 | T12 native IFP available |
T12 selection_import_t12 |
0.928 | 1.000 | 0.794 | native_similarity | final_rank_score | -26.3544 | -1.0207 | 16 | 14 | Pose |
| OHD_TC1_11 | T01 native IFP available |
T01 selection_import_t01 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -22.9341 | -0.945081 | 18 | 1 | Pose |
| OHD_TC1_11 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.7866 | -1.17354 | 12 | 7 | Pose |
| OHD_TC1_11 | T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -23.9415 | -0.856554 | 20 | 1 | Pose |
| OHD_TC1_11 | T07 native IFP available |
T07 selection_import_t07 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -24.5903 | -1.18599 | 17 | 5 | Pose |
| OHD_TC1_11 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -23.1595 | -0.832206 | 17 | 2 | Pose |
| OHD_TC1_111 | T02 native IFP available |
T02 selection_import_t02 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -22.4892 | -0.796699 | 15 | 3 | Pose |
| OHD_TC1_111 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -19.1964 | -0.704132 | 16 | 5 | Pose |
| OHD_TC1_11 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.3032 | -0.86785 | 14 | 1 | Pose |
| OHD_TC1_11 | T11 native IFP available |
T11 selection_import_t11 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -18.4678 | -0.851446 | 19 | 0 | Pose |
| OHD_TC1_11 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.148 | native_similarity | final_rank_score | -29.5752 | -1.16003 | 20 | 2 | Pose |