3 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29395300 [H]N(C(=O)c1cnccn1)[C@H](CCSC)c1nc2ccccc2n1[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -30.0368 | -1.50349 | 16 | 5 | Pose |
| Z29395300 [H]N(C(=O)c1cnccn1)[C@H](CCSC)c1n([H])c2ccccc2[n+]1[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -31.4742 | -1.51112 | 16 | 4 | Pose |
| Z29395300 [H]N(C(=O)c1cnccn1)[C@@H](CCSC)c1nc2ccccc2n1[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -22.5759 | -1.09596 | 19 | 3 | Pose |
| Z29395300 [H]N(C(=O)c1cnccn1)[C@H](CCSC)c1nc2ccccc2n1[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.426 | -1.03289 | 15 | 4 | Pose |