2 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T10 | T13 | T17 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_31
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC
|
0.944 | 0.881 | 3 | 0.94 | 0.77 | 0.93 | ||||
|
OHD_MAC_31
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC
|
0.881 | 0.811 | 4 | 0.86 | 0.88 | 0.76 | 0.75 |
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_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.841 | native_similarity | final_rank_score | -18.6428 | -0.886465 | 18 | 10 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -15.1218 | -0.627915 | 11 | 7 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -30.3453 | -1.06008 | 24 | 14 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -22.6528 | -0.853089 | 19 | 3 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4ccc(F)c(Cl)c4)[n+]([H])cnc23)cc1OC |
T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -18.2217 | -0.725305 | 19 | 5 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.1554 | -0.675533 | 13 | 7 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -25.4797 | -1.06308 | 22 | 9 | Pose |