3 compounds in matrix
15 best compound-target hits listed
15 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 | T07 | T08 | T09 | T11 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC2_13 | 0.866 | 0.866 | 1 | 0.87 | ||||||||||||||
| OHD_TC2_13 | 0.864 | 0.831 | 8 | 0.84 | 0.85 | 0.79 | 0.86 | 0.82 | 0.82 | 0.80 | 0.85 | |||||||
| OHD_TC2_13 | 0.851 | 0.813 | 6 | 0.82 | 0.83 | 0.81 | 0.77 | 0.79 | 0.85 |
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_TC2_13 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -27.9011 | -0.578447 | 21 | 1 | Pose |
| OHD_TC2_13 | T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -25.8901 | -0.598468 | 18 | 5 | Pose |
| OHD_TC2_13 | T21 native IFP available |
T21 selection_import_t21 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -7.81397 | -0.463821 | 19 | 8 | Pose |
| OHD_TC2_13 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -29.5067 | -0.691616 | 18 | 2 | Pose |
| OHD_TC2_13 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -18.9274 | -0.363483 | 12 | 4 | Pose |
| OHD_TC2_13 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -19.384 | -0.558946 | 20 | 3 | Pose |
| OHD_TC2_13 | T07 native IFP available |
T07 selection_import_t07 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -19.702 | -0.584983 | 21 | 1 | Pose |
| OHD_TC2_13 | T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -13.1727 | -0.512355 | 14 | 6 | Pose |
| OHD_TC2_13 | T15 native IFP available |
T15 selection_import_t15 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.9277 | -0.500364 | 21 | 5 | Pose |
| OHD_TC2_13 | T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -36.6576 | -0.706299 | 19 | 6 | Pose |
| OHD_TC2_13 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -28.878 | -0.591624 | 22 | 3 | Pose |
| OHD_TC2_13 | T19 native IFP available |
T19 selection_import_t19 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -22.6904 | -0.613897 | 15 | 7 | Pose |
| OHD_TC2_13 | T09 native IFP available |
T09 selection_import_t09 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -13.329 | -0.501173 | 20 | 4 | Pose |
| OHD_TC2_13 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.6331 | -0.457682 | 15 | 7 | Pose |
| OHD_TC2_13 | T17 native IFP available |
T17 selection_import_t17 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -17.8071 | -0.515132 | 25 | 3 | Pose |