1 compounds in matrix
5 best compound-target hits listed
5 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 | T08 | T09 | T14 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_69
[H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC
|
0.859 | 0.814 | 5 | 0.86 | 0.81 | 0.84 | 0.78 | 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_ACDS_69 [H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -27.3148 | -1.14612 | 14 | 14 | Pose |
| OHD_ACDS_69 [H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC |
T14 native IFP available |
T14 selection_import_t14 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -21.2625 | -0.845891 | 18 | 6 | Pose |
| OHD_ACDS_69 [H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC |
T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -21.3099 | -0.864778 | 17 | 11 | Pose |
| OHD_ACDS_69 [H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC |
T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -22.2401 | -0.842639 | 18 | 7 | Pose |
| OHD_ACDS_69 [H]Oc1c(Cn2cc(C(=O)N([H])c3ccccc3C(=O)N([H])[H])nn2)cc(CC=C)cc1OC |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -17.0491 | -0.755331 | 15 | 7 | Pose |