1 compounds in matrix
4 best compound-target hits listed
4 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 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| OHD_ACDS_42 | 0.914 | 0.853 | 4 | 0.91 | 0.91 | 0.80 | 0.79 |
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_42 | T01 native IFP available |
T01 selection_import_t01 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -25.1511 | -0.771162 | 19 | 4 | Pose |
| OHD_ACDS_42 | T02 native IFP available |
T02 selection_import_t02 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -26.3755 | -0.808136 | 19 | 3 | Pose |
| OHD_ACDS_42 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.6123 | -0.713509 | 17 | 5 | Pose |
| OHD_ACDS_42 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.0173 | -0.7287 | 13 | 2 | Pose |