1 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 | T08 | T14 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_75 | 0.866 | 0.820 | 6 | 0.83 | 0.79 | 0.73 | 0.85 | 0.85 | 0.87 |
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_75 | T22 native IFP available |
T22 selection_import_t22 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -25.9593 | -1.10435 | 18 | 7 | Pose |
| OHD_TB2021_75 | T21 native IFP available |
T21 selection_import_t21 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -26.2142 | -0.901056 | 16 | 6 | Pose |
| OHD_TB2021_75 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -19.4561 | -0.72591 | 12 | 5 | Pose |
| OHD_TB2021_75 | T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -33.0077 | -1.19323 | 16 | 4 | Pose |
| OHD_TB2021_75 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.8622 | -0.781677 | 12 | 5 | Pose |
| OHD_TB2021_75 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -31.7234 | -1.11467 | 20 | 3 | Pose |