3 compounds in matrix
3 best compound-target hits listed
3 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 | T12 | T21 |
|---|---|---|---|---|---|---|
|
TC107
[H]Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nn(CCOC)cc3C[C@@H]12
|
0.907 | 0.907 | 1 | 0.91 | ||
|
TC107
[H]Oc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)c3c(cn(CCOC)[n+]3[H])C[C@@H]12
|
0.902 | 0.902 | 1 | 0.90 | ||
|
TC107
[H]Oc1ccc2c(c1)CC[C@H]1[C@H]3Cc4cn(CCOC)[n+]([H])c4[C@@]3(C)CC[C@@H]21
|
0.869 | 0.869 | 1 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC107 [H]Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nn(CCOC)cc3C[C@@H]12 |
T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.736 | native_similarity | final_rank_score | -28.5316 | -1.0982 | 18 | 6 | Pose |
| TC107 [H]Oc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)c3c(cn(CCOC)[n+]3[H])C[C@@H]12 |
T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -24.3297 | -1.01378 | 15 | 6 | Pose |
| TC107 [H]Oc1ccc2c(c1)CC[C@H]1[C@H]3Cc4cn(CCOC)[n+]([H])c4[C@@]3(C)CC[C@@H]21 |
T01 native IFP available |
T01 selection_import_t01 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.2322 | -1.00797 | 17 | 3 | Pose |