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 | T08 | T16 |
|---|---|---|---|---|---|---|---|
| OHD_ACDS_40 | 0.876 | 0.847 | 4 | 0.88 | 0.88 | 0.85 | 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_40 | T01 native IFP available |
T01 selection_import_t01 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -25.7658 | -0.85869 | 18 | 4 | Pose |
| OHD_ACDS_40 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -23.2005 | -0.836611 | 18 | 3 | Pose |
| OHD_ACDS_40 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -28.9563 | -1.06401 | 18 | 1 | Pose |
| OHD_ACDS_40 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.2587 | -0.784232 | 13 | 2 | Pose |