1 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T04 | T08 | T09 | T10 | T11 | T12 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_48 | 0.902 | 0.838 | 12 | 0.90 | 0.89 | 0.81 | 0.80 | 0.85 | 0.86 | 0.83 | 0.76 | 0.87 | 0.81 | 0.85 | 0.82 |
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_ACDS_48 | T01 native IFP available |
T01 selection_import_t01 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -26.5475 | -0.950982 | 18 | 4 | Pose |
| OHD_ACDS_48 | T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -24.8837 | -0.928032 | 17 | 4 | Pose |
| OHD_ACDS_48 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.3461 | -0.928444 | 17 | 9 | Pose |
| OHD_ACDS_48 | T09 native IFP available |
T09 selection_import_t09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.4823 | -0.942952 | 18 | 2 | Pose |
| OHD_ACDS_48 | T16 native IFP available |
T16 selection_import_t16 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -19.3411 | -0.766214 | 17 | 2 | Pose |
| OHD_ACDS_48 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -29.0905 | -1.1178 | 18 | 3 | Pose |
| OHD_ACDS_48 | T10 native IFP available |
T10 selection_import_t10 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -20.4532 | -0.847061 | 14 | 8 | Pose |
| OHD_ACDS_48 | T17 native IFP available |
T17 selection_import_t17 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -19.98 | -0.733589 | 19 | 5 | Pose |
| OHD_ACDS_48 | T03 native IFP available |
T03 selection_import_t03 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -23.5325 | -0.885791 | 14 | 2 | Pose |
| OHD_ACDS_48 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.263 | -0.751605 | 15 | 4 | Pose |
| OHD_ACDS_48 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -16.0141 | -0.796112 | 13 | 1 | Pose |
| OHD_ACDS_48 | T11 native IFP available |
T11 selection_import_t11 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -20.6843 | -0.802893 | 19 | 2 | Pose |