2 compounds in matrix
9 best compound-target hits listed
9 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27305363 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H](C)c1ccc(-n2ccnc2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -32.3829 | -1.0586 | 20 | 2 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc(=O)c2ccccc2n1[H])[C@H](C)c1ccc(-n2ccnc2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -27.9655 | -0.932632 | 17 | 6 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -18.4595 | -0.893307 | 20 | 3 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -30.7536 | -1.13798 | 20 | 3 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.8138 | -0.933713 | 19 | 5 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -28.4298 | -0.989899 | 14 | 2 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.4354 | -0.947405 | 17 | 3 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -23.0649 | -0.78662 | 16 | 4 | Pose |
| Z27305363 [H]N(C(=O)CCc1nc2ccccc2c(=O)n1[H])[C@@H](C)c1ccc(-n2ccnc2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.9309 | -0.789709 | 16 | 3 | Pose |