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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56785135 [H]Oc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -23.1291 | -1.13956 | 15 | 10 | Pose |
| Z56785135 [H]OC1=C/C(=C\c2nc3n(c2O)CCCCC3)C=CC1=O |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -16.6636 | -1.20146 | 14 | 9 | Pose |
| Z56785135 [H]Oc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -21.0481 | -1.07697 | 13 | 5 | Pose |
| Z56785135 [H]Oc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -17.3951 | -0.914567 | 11 | 5 | Pose |