12 compounds in matrix
36 best compound-target hits listed
16 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 | T03 | T04 | T07 | T08 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_34
[H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H]
|
0.951 | 0.863 | 2 | 0.77 | 0.95 | ||||||||||||||
|
OHD_MAC_34
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H]
|
0.945 | 0.840 | 12 | 0.85 | 0.83 | 0.90 | 0.83 | 0.89 | 0.84 | 0.78 | 0.80 | 0.77 | 0.75 | 0.94 | 0.89 | ||||
|
OHD_MAC_3
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H]
|
0.929 | 0.843 | 6 | 0.83 | 0.81 | 0.76 | 0.80 | 0.93 | 0.92 | ||||||||||
|
OHD_MAC_38
[H]N(/N=C/c1ccc(F)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.900 | 0.860 | 2 | 0.90 | 0.82 | ||||||||||||||
|
OHD_MAC_33
[H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12
|
0.885 | 0.885 | 1 | 0.89 | |||||||||||||||
|
OHD_MAC_3
[H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H]
|
0.876 | 0.864 | 2 | 0.88 | 0.85 | ||||||||||||||
|
OHD_MAC_35
[H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(OC)c3)ncnc12
|
0.874 | 0.874 | 1 | 0.87 | |||||||||||||||
|
OHD_MAC_31
[H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC
|
0.867 | 0.863 | 2 | 0.86 | 0.87 | ||||||||||||||
|
OHD_MAC_36
[H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H]
|
0.865 | 0.821 | 5 | 0.87 | 0.85 | 0.81 | 0.72 | 0.86 | |||||||||||
|
OHD_MAC_39
[H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccncc3)ncnc12
|
0.807 | 0.807 | 1 | 0.81 | |||||||||||||||
|
OHD_MAC_32
[H]Oc1c(OC)cc(/C=N/Nc2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC
|
0.801 | 0.801 | 1 | 0.80 | |||||||||||||||
|
OHD_MAC_36
[H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H]
|
0.776 | 0.776 | 1 | 0.78 |
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_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -27.1815 | -0.91263 | 18 | 9 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -10.8087 | -0.519993 | 9 | 3 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -6.84932 | -0.421284 | 11 | 6 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -13.8749 | -0.661759 | 18 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -23.5257 | -0.954098 | 16 | 9 | Pose |
| OHD_MAC_38 [H]N(/N=C/c1ccc(F)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -24.0926 | -0.952931 | 19 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -24.2096 | -0.924357 | 21 | 13 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -14.3851 | -0.71564 | 15 | 9 | Pose |
| OHD_MAC_33 [H]N(/N=C/c1cccc(F)c1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -23.5197 | -0.965758 | 19 | 7 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -14.5688 | -0.721513 | 20 | 7 | Pose |
| OHD_MAC_35 [H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccc(OC)c(OC)c3)ncnc12 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -16.013 | -0.644439 | 22 | 11 | Pose |
| OHD_MAC_31 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -12.3701 | -0.557877 | 16 | 5 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.865 | 1.000 | 0.616 | native_similarity | final_rank_score | -27.9124 | -1.0419 | 17 | 11 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -18.1899 | -0.629212 | 14 | 6 | 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 dockmulti_91311c650f2e_T02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -22.6528 | -0.853089 | 19 | 3 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -21.6169 | -0.851656 | 17 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=[N+](\[H])Nc2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -16.0024 | -0.706373 | 19 | 1 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -21.0655 | -0.734084 | 13 | 4 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -21.4668 | -0.698939 | 15 | 6 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -30.0887 | -1.05697 | 15 | 9 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -15.9659 | -0.723193 | 11 | 4 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.830 | 1.000 | 0.516 | native_similarity | final_rank_score | -27.4761 | -0.740107 | 17 | 6 | Pose |
| OHD_MAC_38 [H]N(/N=C/c1ccc(F)cc1)c1ncnc2c(N([H])c3cccc(Cl)c3)ncnc12 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -12.9872 | -0.685274 | 15 | 1 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -28.3594 | -0.972816 | 20 | 5 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -16.5337 | -0.613779 | 10 | 9 | Pose |
| OHD_MAC_39 [H]N(c1cccc(Cl)c1)c1ncnc2c(N/N=C/c3ccncc3)ncnc12 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -13.1174 | -0.633892 | 13 | 1 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -15.475 | -0.552672 | 16 | 10 | Pose |
| OHD_MAC_32 [H]Oc1c(OC)cc(/C=N/Nc2ncnc3c(N([H])c4ccc(F)c(Cl)c4)ncnc23)cc1OC |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -16.1617 | -0.637807 | 15 | 3 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -11.0742 | -0.581167 | 15 | 2 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -17.565 | -0.790188 | 12 | 8 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=[N+]([H])/N=c2/c3nc[n+]([H])c(N([H])c4cccc(Cl)c4)c3ncn2[H])cc(O[H])c1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.1684 | -0.805211 | 12 | 8 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=[N+]([H])/N=c2\ncn([H])c3c(N([H])c4cccc(Cl)c4)[n+]([H])cnc23)cc1O[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -20.9153 | -0.925049 | 17 | 6 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.913 | -0.669379 | 14 | 6 | Pose |
| OHD_MAC_3 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(OCc5ccncc5)c4)ncnc23)cc(O[H])c1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -18.677 | -0.584924 | 14 | 10 | Pose |
| OHD_MAC_34 [H]Oc1ccc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc1O[H] |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.6753 | -1.07635 | 22 | 9 | Pose |
| OHD_MAC_36 [H]Oc1cc(/C=N/N([H])c2ncnc3c(N([H])c4cccc(Cl)c4)ncnc23)cc(O[H])c1O[H] |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.717 | 1.000 | 0.192 | native_similarity | final_rank_score | -24.0005 | -1.03672 | 21 | 6 | Pose |