1 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T03 | T06 | T09 | T12 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_10 | 0.911 | 0.831 | 7 | 0.82 | 0.83 | 0.84 | 0.86 | 0.91 | 0.76 | 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_TB2020_10 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -25.0598 | -0.858721 | 18 | 7 | Pose |
| OHD_TB2020_10 | T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -26.1971 | -0.788754 | 19 | 1 | Pose |
| OHD_TB2020_10 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -18.7918 | -0.738134 | 17 | 4 | Pose |
| OHD_TB2020_10 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.6859 | -0.858604 | 16 | 2 | Pose |
| OHD_TB2020_10 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.6089 | -0.798064 | 20 | 3 | Pose |
| OHD_TB2020_10 | T22 native IFP available |
T22 selection_import_t22 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -35.5121 | -1.12891 | 22 | 7 | Pose |
| OHD_TB2020_10 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -23.9725 | -0.734269 | 15 | 1 | Pose |