FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
2 compounds in matrix 2 best compound-target hits listed 2 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 T11T14
MK47
[H]Oc1ccc(CCn2nnnc2CCCC[C@H]2CCSS2)cc1O[H]
 0.876 0.876 1 0.88
MK47
[H]Oc1ccc(CCn2nnnc2CCCC[C@@H]2CCSS2)cc1O[H]
 0.790 0.790 1 0.79

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
MK47
[H]Oc1ccc(CCn2nnnc2CCCC[C@H]2CCSS2)cc1O[H]
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.876 1.000 0.645 native_similarity final_rank_score -21.3662 -1.09194 14 6 Pose
MK47
[H]Oc1ccc(CCn2nnnc2CCCC[C@@H]2CCSS2)cc1O[H]
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.790 1.000 0.400 native_similarity final_rank_score -19.17 -1.07057 13 10 Pose