2 compounds in matrix
14 best compound-target hits listed
14 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 | T03 | T07 | T09 | T10 | T11 | T12 | T14 | T16 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC490
[H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.923 | 0.821 | 8 | 0.83 | 0.78 | 0.92 | 0.79 | 0.73 | 0.82 | 0.79 | 0.91 | ||||||
|
TC490
[H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.912 | 0.863 | 6 | 0.89 | 0.81 | 0.79 | 0.91 | 0.89 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.779 | native_similarity | final_rank_score | -27.0043 | -0.997003 | 13 | 15 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -24.3843 | -0.960144 | 16 | 8 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -28.7778 | -1.17714 | 24 | 8 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.6278 | -0.950828 | 14 | 13 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.938 | -0.884212 | 18 | 8 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.92 | -0.951026 | 19 | 6 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -25.4432 | -0.920244 | 18 | 4 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.4365 | -0.936301 | 21 | 5 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -30.7694 | -1.17998 | 18 | 4 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.9516 | -0.789422 | 12 | 7 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.066 | -0.739833 | 15 | 5 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.2154 | -0.918954 | 18 | 2 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -25.5333 | -1.03644 | 14 | 7 | Pose |
| TC490 [H]Oc1cc(CCn2cc([C@]3(C)CN([H])c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -21.2146 | -0.819574 | 14 | 5 | Pose |