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 | T05 | T08 | T13 | T18 |
|---|---|---|---|---|---|---|---|
|
OHD_MAC_58
[H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(OC(F)(F)F)cc3)ncnc12
|
0.900 | 0.858 | 4 | 0.84 | 0.86 | 0.90 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_58 [H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(OC(F)(F)F)cc3)ncnc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -23.5317 | -0.876698 | 19 | 13 | Pose |
| OHD_MAC_58 [H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(OC(F)(F)F)cc3)ncnc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.7468 | -0.995808 | 17 | 8 | Pose |
| OHD_MAC_58 [H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(OC(F)(F)F)cc3)ncnc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -28.6675 | -0.872482 | 16 | 10 | Pose |
| OHD_MAC_58 [H]Oc1ccccc1/C=N/N([H])c1ncnc2c(N([H])c3ccc(OC(F)(F)F)cc3)ncnc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.247 | -0.744021 | 16 | 4 | Pose |