12 compounds in matrix
36 best compound-target hits listed
18 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_171 | 0.953 | 0.874 | 4 | 0.85 | 0.90 | 0.80 | 0.95 | ||||||||||||||
| KB_HAT_17 | 0.943 | 0.836 | 11 | 0.81 | 0.88 | 0.83 | 0.81 | 0.94 | 0.92 | 0.81 | 0.77 | 0.77 | 0.80 | 0.85 | |||||||
| KB_HAT_172 | 0.896 | 0.838 | 5 | 0.86 | 0.79 | 0.90 | 0.86 | 0.78 | |||||||||||||
| KB_HAT_176 | 0.891 | 0.891 | 1 | 0.89 | |||||||||||||||||
| KB_HAT_171 | 0.888 | 0.863 | 4 | 0.88 | 0.84 | 0.89 | 0.84 | ||||||||||||||
| KB_HAT_172 | 0.873 | 0.810 | 3 | 0.87 | 0.76 | 0.80 | |||||||||||||||
| KB_HAT_171 | 0.871 | 0.871 | 1 | 0.87 | |||||||||||||||||
| KB_HAT_174 | 0.844 | 0.844 | 1 | 0.84 | |||||||||||||||||
| KB_HAT_176 | 0.841 | 0.815 | 3 | 0.80 | 0.81 | 0.84 | |||||||||||||||
| KB_HAT_177 | 0.838 | 0.838 | 1 | 0.84 | |||||||||||||||||
| KB_HAT_173 | 0.762 | 0.762 | 1 | 0.76 | |||||||||||||||||
| KB_HAT_173 | 0.757 | 0.757 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_171 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.0844 | -0.658142 | 12 | 5 | Pose |
| KB_HAT_17 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -18.2378 | -1.02072 | 15 | 15 | Pose |
| KB_HAT_17 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -23.809 | -1.05998 | 20 | 15 | Pose |
| KB_HAT_172 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -23.905 | -0.812088 | 21 | 10 | Pose |
| KB_HAT_171 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -25.9459 | -0.857986 | 18 | 13 | Pose |
| KB_HAT_176 | T08 native IFP available |
T08 selection_import_t08 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -41.8361 | -1.03897 | 18 | 5 | Pose |
| KB_HAT_171 | T11 native IFP available |
T11 selection_import_t11 |
0.888 | 1.000 | 0.680 | native_similarity | final_rank_score | -23.5659 | -0.777083 | 17 | 2 | Pose |
| KB_HAT_171 | T03 native IFP available |
T03 selection_import_t03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -21.7723 | -0.808959 | 20 | 4 | Pose |
| KB_HAT_17 | T06 native IFP available |
T06 selection_import_t06 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -17.4434 | -0.83297 | 19 | 6 | Pose |
| KB_HAT_172 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -23.4473 | -0.780008 | 18 | 4 | Pose |
| KB_HAT_171 | T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -23.0854 | -0.779665 | 18 | 5 | Pose |
| KB_HAT_172 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -26.2276 | -0.832714 | 19 | 7 | Pose |
| KB_HAT_172 | T01 native IFP available |
T01 selection_import_t01 |
0.857 | 1.000 | 0.590 | native_similarity | final_rank_score | -27.1798 | -0.839245 | 20 | 2 | Pose |
| KB_HAT_171 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.9249 | -0.985977 | 15 | 8 | Pose |
| KB_HAT_17 | T22 native IFP available |
T22 selection_import_t22 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -28.89 | -1.16427 | 16 | 10 | Pose |
| KB_HAT_174 | T22 native IFP available |
T22 selection_import_t22 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -23.2447 | -1.20738 | 20 | 6 | Pose |
| KB_HAT_171 | T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -26.2177 | -0.937495 | 19 | 8 | Pose |
| KB_HAT_176 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -44.8002 | -0.793386 | 19 | 7 | Pose |
| KB_HAT_177 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -20.9044 | -0.76612 | 19 | 0 | Pose |
| KB_HAT_171 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -22.2953 | -0.836962 | 20 | 4 | Pose |
| KB_HAT_17 | T08 native IFP available |
T08 selection_import_t08 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -28.055 | -1.19695 | 21 | 4 | Pose |
| KB_HAT_17 | T09 native IFP available |
T09 selection_import_t09 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.2431 | -0.922413 | 19 | 5 | Pose |
| KB_HAT_176 | T07 native IFP available |
T07 selection_import_t07 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -45.4744 | -0.961998 | 19 | 2 | Pose |
| KB_HAT_17 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.3795 | -1.02014 | 17 | 3 | Pose |
| KB_HAT_17 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.0498 | -0.843229 | 15 | 9 | Pose |
| KB_HAT_172 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.3564 | -0.726407 | 17 | 5 | Pose |
| KB_HAT_17 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.623 | -0.89201 | 17 | 10 | Pose |
| KB_HAT_171 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.605 | -0.76395 | 18 | 3 | Pose |
| KB_HAT_176 | T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -50.681 | -0.845161 | 17 | 5 | Pose |
| KB_HAT_172 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -25.9773 | -0.838175 | 17 | 5 | Pose |
| KB_HAT_172 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.3464 | -0.674333 | 11 | 4 | Pose |
| KB_HAT_17 | T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -18.9188 | -0.829435 | 17 | 4 | Pose |
| KB_HAT_17 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -23.4699 | -0.843323 | 17 | 7 | Pose |
| KB_HAT_173 | T03 native IFP available |
T03 selection_import_t03 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -24.2222 | -0.994824 | 11 | 4 | Pose |
| KB_HAT_173 | T11 native IFP available |
T11 selection_import_t11 |
0.757 | 1.000 | 0.307 | native_similarity | final_rank_score | -20.0238 | -0.882911 | 14 | 1 | Pose |
| KB_HAT_172 | T14 native IFP available |
T14 selection_import_t14 |
0.757 | 1.000 | 0.305 | native_similarity | final_rank_score | -18.5043 | -0.670857 | 15 | 9 | Pose |