4 compounds in matrix
10 best compound-target hits listed
8 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 | T05 | T06 | T08 | T09 | T13 | T15 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_22 | 0.888 | 0.817 | 4 | 0.81 | 0.80 | 0.76 | 0.89 | ||||
| OHD_TC1_221 | 0.886 | 0.866 | 3 | 0.87 | 0.84 | 0.89 | |||||
| OHD_TC1_222 | 0.812 | 0.806 | 2 | 0.80 | 0.81 | ||||||
| OHD_TC1_223 | 0.805 | 0.805 | 1 | 0.81 |
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_TC1_22 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -25.2273 | -1.14038 | 18 | 9 | Pose |
| OHD_TC1_221 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -29.2406 | -0.958267 | 21 | 7 | Pose |
| OHD_TC1_221 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -27.2909 | -0.816212 | 18 | 7 | Pose |
| OHD_TC1_221 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7755 | -0.63003 | 13 | 5 | Pose |
| OHD_TC1_22 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.6055 | -1.13091 | 18 | 0 | Pose |
| OHD_TC1_222 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -18.7916 | -0.47499 | 13 | 3 | Pose |
| OHD_TC1_223 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -24.5234 | -0.993723 | 16 | 1 | Pose |
| OHD_TC1_22 | T08 native IFP available |
T08 selection_import_t08 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -31.8758 | -1.36576 | 17 | 0 | Pose |
| OHD_TC1_222 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -16.4373 | -0.587821 | 17 | 2 | Pose |
| OHD_TC1_22 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.9896 | -1.12023 | 16 | 4 | Pose |