2 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 | T03 | T08 | T09 |
|---|---|---|---|---|---|---|
|
Z1551967334
[H][n+]1c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(-c3nc4ccccc4n3C)cc(C)c21
|
0.853 | 0.843 | 2 | 0.85 | 0.83 | |
|
Z1551967334
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
|
0.802 | 0.802 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1551967334 [H][n+]1c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(-c3nc4ccccc4n3C)cc(C)c21 |
T03 native IFP available |
T03 selection_import_t03 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -29.8265 | -0.690797 | 18 | 1 | Pose |
| Z1551967334 [H][n+]1c(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(-c3nc4ccccc4n3C)cc(C)c21 |
T09 native IFP available |
T09 selection_import_t09 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -30.6316 | -0.679704 | 20 | 1 | Pose |
| Z1551967334 CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -32.9882 | -0.821153 | 14 | 2 | Pose |