1 compounds in matrix
6 best compound-target hits listed
6 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 | T04 | T06 | T07 | T08 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_40
[H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12
|
0.948 | 0.868 | 6 | 0.85 | 0.95 | 0.85 | 0.90 | 0.73 | 0.93 |
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_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -23.4445 | -1.23563 | 18 | 7 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -23.9185 | -1.29835 | 15 | 11 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -30.3088 | -1.78689 | 14 | 12 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -15.4369 | -1.3278 | 11 | 4 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -28.4343 | -1.68872 | 12 | 9 | Pose |
| OHD_MAC_40 [H]N(c1cccc(Cl)c1)c1ncnc2c(N([H])N([H])[H])ncnc12 |
T17 native IFP available |
T17 selection_import_t17 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -21.003 | -1.14673 | 13 | 13 | Pose |