1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T08 | T14 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_151 | 0.931 | 0.831 | 6 | 0.85 | 0.80 | 0.76 | 0.73 | 0.92 | 0.93 |
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_151 | T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -23.2853 | -0.907266 | 17 | 10 | Pose |
| OHD_TC1_151 | T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -19.1478 | -0.774236 | 13 | 9 | Pose |
| OHD_TC1_151 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -30.4005 | -1.0325 | 12 | 11 | Pose |
| OHD_TC1_151 | T08 native IFP available |
T08 selection_import_t08 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -32.6755 | -1.19614 | 18 | 5 | Pose |
| OHD_TC1_151 | T14 native IFP available |
T14 selection_import_t14 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -22.222 | -0.81193 | 11 | 6 | Pose |
| OHD_TC1_151 | T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -31.0795 | -1.16052 | 18 | 6 | Pose |