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 SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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3 compounds in matrix 7 best compound-target hits listed 7 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 T01T02T03T05T15T16T18
OHD_MV-41 0.932 0.830 3 0.93 0.78 0.78
OHD_MV-41 0.927 0.927 1 0.93
OHD_MV-41 0.886 0.821 3 0.89 0.81 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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
OHD_MV-41 T01
native IFP available
 T01
selection_import_t01
 0.932 1.000 0.807 native_similarity final_rank_score -28.2438 -1.0511 17 5 Pose
OHD_MV-41 T02
native IFP available
 T02
selection_import_t02
 0.927 1.000 0.792 native_similarity final_rank_score -26.8529 -0.976714 18 10 Pose
OHD_MV-41 T03
native IFP available
 T03
selection_import_t03
 0.886 1.000 0.674 native_similarity final_rank_score -24.4441 -1.03329 19 9 Pose
OHD_MV-41 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -25.5658 -0.924808 14 6 Pose
OHD_MV-41 T18
native IFP available
 T18
selection_import_t18
 0.780 1.000 0.373 native_similarity final_rank_score -19.795 -0.769786 12 5 Pose
OHD_MV-41 T05
native IFP available
 T05
selection_import_t05
 0.777 1.000 0.364 native_similarity final_rank_score -27.5161 -1.03107 11 9 Pose
OHD_MV-41 T16
native IFP available
 T16
selection_import_t16
 0.763 1.000 0.322 native_similarity final_rank_score -24.3319 -0.893976 14 7 Pose