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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56175938 [H]N(c1cccc(Cl)c1)[C@@H](c1ccncc1)c1ccc2cccnc2c1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -18.3693 | -0.75151 | 16 | 7 | Pose |
| Z56175938 [H]N(c1cccc(Cl)c1)[C@H](c1ccncc1)c1ccc2cccnc2c1O |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.9548 | -0.911925 | 18 | 1 | Pose |
| Z56175938 [H]N(c1cccc(Cl)c1)[C@H](c1ccncc1)c1ccc2cccnc2c1O |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -15.3236 | -0.633199 | 8 | 7 | Pose |