1 compounds in matrix
8 best compound-target hits listed
8 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 | T06 | T08 | T09 | T11 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_73 | 0.876 | 0.820 | 8 | 0.86 | 0.82 | 0.87 | 0.80 | 0.84 | 0.88 | 0.76 | 0.75 |
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_73 | T12 native IFP available |
T12 selection_import_t12 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -25.2687 | -0.943091 | 12 | 12 | Pose |
| OHD_ACDS_73 | T08 native IFP available |
T08 selection_import_t08 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -33.4802 | -1.22786 | 16 | 13 | Pose |
| OHD_ACDS_73 | T01 native IFP available |
T01 selection_import_t01 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.185 | -0.881351 | 17 | 6 | Pose |
| OHD_ACDS_73 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -23.3912 | -0.872994 | 16 | 7 | Pose |
| OHD_ACDS_73 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -16.4517 | -0.806037 | 17 | 5 | Pose |
| OHD_ACDS_73 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -24.6014 | -0.87175 | 18 | 5 | Pose |
| OHD_ACDS_73 | T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -20.7865 | -0.761658 | 11 | 6 | Pose |
| OHD_ACDS_73 | T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -25.0643 | -1.10931 | 21 | 13 | Pose |