20 compounds in matrix
22 best compound-target hits listed
9 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 | T10 | T15 | T16 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_217 | 0.887 | 0.887 | 1 | 0.89 | ||||||||
| OSA_Lib_217 | 0.871 | 0.871 | 1 | 0.87 | ||||||||
| OSA_Lib_219 | 0.871 | 0.871 | 1 | 0.87 | ||||||||
| OSA_Lib_218 | 0.858 | 0.858 | 1 | 0.86 | ||||||||
| OSA_Lib_218 | 0.840 | 0.840 | 1 | 0.84 | ||||||||
| OSA_Lib_219 | 0.840 | 0.840 | 1 | 0.84 | ||||||||
| OSA_Lib_211 | 0.835 | 0.835 | 1 | 0.84 | ||||||||
| OSA_Lib_218 | 0.832 | 0.832 | 1 | 0.83 | ||||||||
| OSA_Lib_21 | 0.824 | 0.824 | 1 | 0.82 | ||||||||
| OSA_Lib_217 | 0.824 | 0.824 | 1 | 0.82 | ||||||||
| OSA_Lib_21 | 0.816 | 0.816 | 1 | 0.82 | ||||||||
| OSA_Lib_219 | 0.813 | 0.811 | 2 | 0.81 | 0.81 | |||||||
| OSA_Lib_217 | 0.804 | 0.804 | 1 | 0.80 | ||||||||
| OSA_Lib_214 | 0.803 | 0.803 | 1 | 0.80 | ||||||||
| OSA_Lib_214 | 0.803 | 0.788 | 2 | 0.77 | 0.80 | |||||||
| OSA_Lib_21 | 0.785 | 0.785 | 1 | 0.79 | ||||||||
| OSA_Lib_21 | 0.783 | 0.783 | 1 | 0.78 | ||||||||
| OSA_Lib_21 | 0.776 | 0.776 | 1 | 0.78 | ||||||||
| OSA_Lib_211 | 0.763 | 0.763 | 1 | 0.76 | ||||||||
| OSA_Lib_211 | 0.738 | 0.738 | 1 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_217 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -20.1553 | -0.63714 | 15 | 7 | Pose |
| OSA_Lib_217 | T02 native IFP available |
T02 selection_import_t02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -24.814 | -0.667518 | 20 | 2 | Pose |
| OSA_Lib_219 | T03 native IFP available |
T03 selection_import_t03 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -22.1005 | -0.768061 | 22 | 1 | Pose |
| OSA_Lib_218 | T03 native IFP available |
T03 selection_import_t03 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -13.4716 | -0.696341 | 19 | 2 | Pose |
| OSA_Lib_219 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -23.0789 | -0.681123 | 17 | 2 | Pose |
| OSA_Lib_218 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -21.5858 | -0.593154 | 17 | 2 | Pose |
| OSA_Lib_211 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.9148 | -0.832375 | 14 | 3 | Pose |
| OSA_Lib_218 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -19.1066 | -0.636385 | 17 | 1 | Pose |
| OSA_Lib_217 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -20.298 | -0.579684 | 16 | 2 | Pose |
| OSA_Lib_21 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.4954 | -0.563468 | 16 | 2 | Pose |
| OSA_Lib_21 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.173 | -0.711268 | 21 | 3 | Pose |
| OSA_Lib_219 | T17 native IFP available |
T17 selection_import_t17 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -21.9818 | -0.624267 | 22 | 3 | Pose |
| OSA_Lib_219 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.3152 | -0.780355 | 19 | 2 | Pose |
| OSA_Lib_217 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -17.7167 | -0.613147 | 16 | 1 | Pose |
| OSA_Lib_214 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.7316 | -0.901724 | 14 | 2 | Pose |
| OSA_Lib_214 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.4789 | -0.899575 | 14 | 2 | Pose |
| OSA_Lib_21 | T01 native IFP available |
T01 selection_import_t01 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -24.8313 | -0.710922 | 18 | 1 | Pose |
| OSA_Lib_21 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -22.391 | -0.683228 | 17 | 2 | Pose |
| OSA_Lib_21 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -23.2827 | -0.663274 | 16 | 3 | Pose |
| OSA_Lib_214 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -25.7805 | -0.938584 | 14 | 2 | Pose |
| OSA_Lib_211 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -19.4208 | -0.83555 | 14 | 3 | Pose |
| OSA_Lib_211 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.251 | native_similarity | final_rank_score | -31.292 | -1.15784 | 21 | 2 | Pose |