2 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 | T01 | T02 | T08 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2019_2 | 0.844 | 0.809 | 5 | 0.84 | 0.82 | 0.76 | 0.80 | 0.82 | |
| OHD_TB2019_2 | 0.842 | 0.842 | 1 | 0.84 |
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_TB2019_2 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.0327 | -0.762883 | 19 | 6 | Pose |
| OHD_TB2019_2 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.550 | native_similarity | final_rank_score | -32.2995 | -1.00437 | 18 | 3 | Pose |
| OHD_TB2019_2 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -19.7348 | -0.639373 | 17 | 8 | Pose |
| OHD_TB2019_2 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.3217 | -0.755376 | 18 | 5 | Pose |
| OHD_TB2019_2 | T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.0073 | -0.616794 | 21 | 4 | Pose |
| OHD_TB2019_2 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.3087 | -0.644906 | 14 | 5 | Pose |