2 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 | T02 | T05 | T09 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
|
Z226978722
[H][n+]1c(CSc2nc3ccccc3c3nc(C)nn23)cn2ccccc21
|
0.881 | 0.842 | 3 | 0.88 | 0.86 | 0.78 | ||
|
Z226978722
Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1
|
0.834 | 0.832 | 2 | 0.83 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z226978722 [H][n+]1c(CSc2nc3ccccc3c3nc(C)nn23)cn2ccccc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -25.4511 | -1.05712 | 18 | 1 | Pose |
| Z226978722 [H][n+]1c(CSc2nc3ccccc3c3nc(C)nn23)cn2ccccc21 |
T09 native IFP available |
T09 selection_import_t09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -25.606 | -1.01505 | 18 | 1 | Pose |
| Z226978722 Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -19.1614 | -0.77488 | 6 | 4 | Pose |
| Z226978722 Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -26.0407 | -1.1234 | 12 | 4 | Pose |
| Z226978722 [H][n+]1c(CSc2nc3ccccc3c3nc(C)nn23)cn2ccccc21 |
T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -23.9573 | -0.984052 | 13 | 6 | Pose |