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 | T04 | T06 | T08 | T09 |
|---|---|---|---|---|---|---|---|
| OHD_TB2021_45 | 0.896 | 0.837 | 4 | 0.85 | 0.82 | 0.90 | 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_TB2021_45 | T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -29.4111 | -1.24921 | 17 | 4 | Pose |
| OHD_TB2021_45 | T04 native IFP available |
T04 selection_import_t04 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -13.8112 | -0.942972 | 15 | 1 | Pose |
| OHD_TB2021_45 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -14.2005 | -0.895265 | 17 | 1 | Pose |
| OHD_TB2021_45 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.1001 | -0.991731 | 16 | 1 | Pose |