1 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.
| Compound | Best | Mean | Targets | T08 | T14 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
GemmaOHDUnisi_39
[H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccc(OC)cc4)cc3c2)c(O[H])c1
|
0.785 | 0.765 | 4 | 0.78 | 0.77 | 0.75 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_39 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccc(OC)cc4)cc3c2)c(O[H])c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -31.5302 | -1.21642 | 15 | 6 | Pose |
| GemmaOHDUnisi_39 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccc(OC)cc4)cc3c2)c(O[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -9.70627 | -0.822248 | 17 | 7 | Pose |
| GemmaOHDUnisi_39 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccc(OC)cc4)cc3c2)c(O[H])c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -16.5493 | -0.711274 | 14 | 5 | Pose |
| GemmaOHDUnisi_39 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccc(OC)cc4)cc3c2)c(O[H])c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -21.0698 | -0.798165 | 13 | 6 | Pose |