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 | T06 | T08 | T11 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_75 | 0.870 | 0.815 | 6 | 0.81 | 0.86 | 0.83 | 0.87 | 0.78 | 0.75 |
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_75 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.6445 | -0.913095 | 13 | 11 | Pose |
| OHD_ACDS_75 | T08 native IFP available |
T08 selection_import_t08 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -33.1207 | -1.1746 | 15 | 13 | Pose |
| OHD_ACDS_75 | T11 native IFP available |
T11 selection_import_t11 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -23.603 | -0.878225 | 15 | 7 | Pose |
| OHD_ACDS_75 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -15.9701 | -0.815383 | 18 | 4 | Pose |
| OHD_ACDS_75 | T14 native IFP available |
T14 selection_import_t14 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -22.5223 | -0.830862 | 16 | 6 | Pose |
| OHD_ACDS_75 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -25.516 | -1.09954 | 20 | 13 | Pose |