1 compounds in matrix
6 best compound-target hits listed
6 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 | T07 | T14 | T15 |
|---|---|---|---|---|---|---|---|---|---|
|
TC87
O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
|
0.845 | 0.831 | 6 | 0.82 | 0.84 | 0.85 | 0.84 | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -23.8786 | -0.659131 | 17 | 3 | Pose |
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -21.7379 | -0.584409 | 19 | 1 | Pose |
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -27.9184 | -0.704443 | 19 | 3 | Pose |
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -16.7579 | -0.5165 | 14 | 3 | Pose |
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -26.6422 | -0.661943 | 19 | 1 | Pose |
| TC87 O=C(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.1277 | -0.571187 | 17 | 3 | Pose |