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 | T07 | T08 | T11 | T14 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_18
[H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1
|
0.918 | 0.867 | 5 | 0.91 | 0.79 | 0.88 | 0.83 | 0.92 | ||
|
OHD_MAC_18
[H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])c1
|
0.806 | 0.786 | 2 | 0.81 | 0.77 |
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_18 [H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -17.8174 | -0.76868 | 20 | 16 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -16.8707 | -0.714865 | 14 | 10 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -16.7317 | -0.611125 | 17 | 6 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -7.16598 | -0.529864 | 15 | 10 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -23.2574 | -0.852377 | 18 | 6 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2ncnc3c(N/N=C/c4cc(O[H])c(O)c(O[H])c4)ncnc23)c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.788 | 1.000 | 0.395 | native_similarity | final_rank_score | -31.9259 | -1.01269 | 17 | 13 | Pose |
| OHD_MAC_18 [H]OCCCOc1cccc(N([H])c2c3ncn([H])/c(=N\[N+]([H])=C\c4cc(O[H])c(O[H])c(O[H])c4)c3nc[n+]2[H])c1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -13.8606 | -0.725312 | 13 | 11 | Pose |