2 compounds in matrix
12 best compound-target hits listed
12 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 | T01 | T02 | T08 | T09 | T10 | T12 | T15 | T16 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_68
[H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H]
|
0.946 | 0.921 | 3 | 0.90 | 0.91 | 0.95 | |||||||||
|
OHD_MAC_68
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H]
|
0.932 | 0.832 | 9 | 0.87 | 0.83 | 0.89 | 0.93 | 0.75 | 0.73 | 0.82 | 0.75 | 0.91 |
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_68 [H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -17.636 | -0.557853 | 13 | 9 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -19.8732 | -0.875736 | 17 | 13 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -23.4425 | -0.742386 | 21 | 9 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -22.2807 | -0.781983 | 19 | 14 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=[N+]([H])/N=c2\c3nc[n+]([H])c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)c3ncn2[H])cc(O[H])c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -30.4064 | -1.03229 | 20 | 9 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -16.7453 | -0.774291 | 19 | 4 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -22.4146 | -0.841884 | 20 | 7 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -17.8711 | -0.825357 | 18 | 8 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.9447 | -0.692916 | 17 | 7 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -22.3139 | -0.925959 | 24 | 12 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -19.5716 | -0.736534 | 19 | 5 | Pose |
| OHD_MAC_68 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O[H])c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -19.8123 | -0.697837 | 12 | 6 | Pose |