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 | T08 | T13 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_163 | 0.956 | 0.862 | 6 | 0.90 | 0.91 | 0.74 | 0.96 | 0.88 | 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_163 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -17.0802 | -0.746025 | 8 | 7 | Pose |
| OHD_TC1_163 | T13 native IFP available |
T13 selection_import_t13 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -22.2932 | -1.09889 | 17 | 10 | Pose |
| OHD_TC1_163 | T08 native IFP available |
T08 selection_import_t08 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -30.787 | -1.24554 | 16 | 8 | Pose |
| OHD_TC1_163 | T21 native IFP available |
T21 selection_import_t21 |
0.883 | 1.000 | 0.666 | native_similarity | final_rank_score | -16.4571 | -0.934603 | 15 | 9 | Pose |
| OHD_TC1_163 | T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -25.3961 | -1.19513 | 19 | 16 | Pose |
| OHD_TC1_163 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -22.3595 | -0.898934 | 16 | 6 | Pose |