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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46041679 [H]Oc1ccc(/C=C2/CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1OC |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -19.4078 | -0.69138 | 16 | 7 | Pose |
| Z46041679 [H]Oc1ccc(/C=C2/CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1OC |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -19.075 | -0.74587 | 15 | 6 | Pose |
| Z46041679 [H]Oc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1OC |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -23.2749 | -0.786784 | 14 | 5 | Pose |