2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK65 [H]Oc1cc(-c2noc(CCCC[C@@H]3CCSS3)n2)ccc1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -20.2686 | -1.11276 | 16 | 9 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.913 | 1.000 | 0.753 | native_similarity | final_rank_score | -25.8079 | -1.28615 | 17 | 8 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -21.6566 | -1.09517 | 17 | 7 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -28.2945 | -1.46501 | 13 | 8 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.735 | 1.000 | 0.242 | native_similarity | final_rank_score | -17.5668 | -0.92973 | 12 | 5 | Pose |