1 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 | T07 | T08 | T09 | T13 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_75
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O
|
0.922 | 0.848 | 7 | 0.85 | 0.89 | 0.81 | 0.80 | 0.87 | 0.79 | 0.92 |
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_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -21.9247 | -0.859931 | 17 | 14 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -24.053 | -1.02007 | 18 | 9 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -25.9132 | -1.04489 | 24 | 11 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -17.3777 | -0.724578 | 18 | 4 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -28.8589 | -0.989104 | 16 | 11 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.801 | 1.000 | 0.430 | native_similarity | final_rank_score | -17.1447 | -0.644513 | 14 | 7 | Pose |
| OHD_MAC_75 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(OC)cc4)ncnc23)cc1O |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.794 | 1.000 | 0.413 | native_similarity | final_rank_score | -16.5515 | -0.600199 | 19 | 3 | Pose |