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 | T04 | T05 | T07 | T08 | T09 | T11 | T12 | T15 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TB2022_21
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12
|
0.945 | 0.904 | 9 | 0.94 | 0.90 | 0.90 | 0.90 | 0.93 | 0.92 | 0.92 | 0.87 | 0.84 | ||
|
OHD_TB2022_21
[H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1
|
0.880 | 0.820 | 2 | 0.88 | 0.76 |
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_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -24.1835 | -0.776562 | 21 | 11 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.931 | 1.000 | 0.804 | native_similarity | final_rank_score | -33.7036 | -1.14596 | 21 | 7 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -33.4245 | -1.14683 | 20 | 7 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T11 native IFP available |
T11 selection_import_t11 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -23.6267 | -0.711971 | 16 | 8 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -24.9697 | -0.785109 | 18 | 4 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -22.3917 | -0.734977 | 24 | 9 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.901 | 1.000 | 0.718 | native_similarity | final_rank_score | -29.7543 | -0.965604 | 21 | 10 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -29.1901 | -0.942905 | 14 | 6 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.874 | 1.000 | 0.640 | native_similarity | final_rank_score | -25.0202 | -0.737164 | 19 | 11 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)nc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -22.2933 | -0.717527 | 21 | 7 | Pose |
| OHD_TB2022_21 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)Cc3ccc(Oc4ccc(OC)cc4)cc3)cnc2n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -19.327 | -0.68523 | 15 | 4 | Pose |