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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29395256 [H]N(C(=O)c1ccccc1)[C@@H](CCSC)c1nc2ccccc2n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.0481 | -0.928922 | 18 | 1 | Pose |
| Z29395256 [H]N(C(=O)c1ccccc1)[C@@H](CCSC)c1nc2ccccc2n1[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -22.5004 | -1.06631 | 18 | 3 | Pose |
| Z29395256 [H]N(C(=O)c1ccccc1)[C@H](CCSC)c1nc2ccccc2n1[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -25.1383 | -1.06571 | 15 | 3 | Pose |