2 compounds in matrix
11 best compound-target hits listed
11 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 | T06 | T07 | T13 | T15 | T16 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_ACDS_27
[H]N([H])CC(c1cn([H])c2ccc(I)cc12)c1cn([H])c2ccc(I)cc12
|
0.902 | 0.902 | 1 | 0.90 | ||||||||||
|
OHD_ACDS_27
[H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21
|
0.867 | 0.810 | 10 | 0.86 | 0.84 | 0.83 | 0.84 | 0.87 | 0.78 | 0.76 | 0.79 | 0.78 | 0.77 |
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_27 [H]N([H])CC(c1cn([H])c2ccc(I)cc12)c1cn([H])c2ccc(I)cc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -30.5157 | -1.32626 | 19 | 5 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T07 native IFP available |
T07 selection_import_t07 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -33.7137 | -1.53139 | 15 | 3 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -26.2443 | -1.16325 | 19 | 2 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -19.596 | -1.01085 | 19 | 1 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -27.7842 | -1.24398 | 17 | 3 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -27.015 | -1.20535 | 18 | 3 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T16 native IFP available |
T16 selection_import_t16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -23.1766 | -1.03337 | 12 | 3 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T13 native IFP available |
T13 selection_import_t13 |
0.781 | 1.000 | 0.374 | native_similarity | final_rank_score | -24.7088 | -1.24331 | 19 | 5 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.9013 | -1.0102 | 16 | 4 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -21.0295 | -0.972587 | 11 | 4 | Pose |
| OHD_ACDS_27 [H]n1cc(C(C[N+]([H])([H])[H])c2cn([H])c3ccc(I)cc23)c2cc(I)ccc21 |
T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -23.0344 | -1.08305 | 13 | 3 | Pose |