3 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 | T03 | T09 | T14 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|
|
OHD_TC1_242
[H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5cc([C@@H](O[H])[C@H]6C[C@@H]7CC[N@@+]6([H])C[C@@H]7C=C)c6cc(OC)ccc6[n+]5[H])[C@@]4(C)CC[C@@H]32)C1
|
0.835 | 0.835 | 1 | 0.83 | ||||
|
OHD_TC1_242
[H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc4cc([C@@H](O[H])[C@H]5C[C@@H]6CC[N@@+]5([H])C[C@@H]6C=C)c5cc(OC)ccc5[n+]4[H])CC[C@@H]32)C1
|
0.815 | 0.798 | 2 | 0.82 | 0.78 | |||
|
OHD_TC1_242
[H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5cc([C@@H](O[H])[C@H]6C[C@@H]7CC[N@@+]6([H])C[C@@H]7C=C)c6cc(OC)ccc6n5)[C@@]4(C)CC[C@@H]32)C1
|
0.802 | 0.791 | 2 | 0.78 | 0.80 |
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_TC1_242 [H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5cc([C@@H](O[H])[C@H]6C[C@@H]7CC[N@@+]6([H])C[C@@H]7C=C)c6cc(OC)ccc6[n+]5[H])[C@@]4(C)CC[C@@H]32)C1 |
T14 native IFP available |
T14 selection_import_t14 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -16.6432 | -0.504479 | 18 | 4 | Pose |
| OHD_TC1_242 [H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc4cc([C@@H](O[H])[C@H]5C[C@@H]6CC[N@@+]5([H])C[C@@H]6C=C)c5cc(OC)ccc5[n+]4[H])CC[C@@H]32)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -20.3828 | -0.476227 | 16 | 3 | Pose |
| OHD_TC1_242 [H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5cc([C@@H](O[H])[C@H]6C[C@@H]7CC[N@@+]6([H])C[C@@H]7C=C)c6cc(OC)ccc6n5)[C@@]4(C)CC[C@@H]32)C1 |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.436 | native_similarity | final_rank_score | -15.5487 | -0.583857 | 18 | 2 | Pose |
| OHD_TC1_242 [H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc4cc([C@@H](O[H])[C@H]5C[C@@H]6CC[N@@+]5([H])C[C@@H]6C=C)c5cc(OC)ccc5[n+]4[H])CC[C@@H]32)C1 |
T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -25.1345 | -0.532681 | 21 | 3 | Pose |
| OHD_TC1_242 [H]O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCc5cc([C@@H](O[H])[C@H]6C[C@@H]7CC[N@@+]6([H])C[C@@H]7C=C)c6cc(OC)ccc6n5)[C@@]4(C)CC[C@@H]32)C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -20.5485 | -0.613786 | 15 | 2 | Pose |