2 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 | T01 | T08 | T09 | T14 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_36 | 0.908 | 0.849 | 2 | 0.91 | 0.79 | ||||
| OHD_ACDS_36 | 0.883 | 0.843 | 4 | 0.83 | 0.88 | 0.84 | 0.82 |
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_ACDS_36 | T01 native IFP available |
T01 selection_import_t01 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -23.1574 | -0.886305 | 21 | 3 | Pose |
| OHD_ACDS_36 | T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -22.6527 | -0.904768 | 20 | 2 | Pose |
| OHD_ACDS_36 | T16 native IFP available |
T16 selection_import_t16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -22.6062 | -0.901066 | 15 | 4 | Pose |
| OHD_ACDS_36 | T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -31.6316 | -1.04117 | 20 | 2 | Pose |
| OHD_ACDS_36 | T17 native IFP available |
T17 selection_import_t17 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -20.1815 | -0.743977 | 13 | 4 | Pose |
| OHD_ACDS_36 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -21.4199 | -0.76497 | 12 | 5 | Pose |