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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 6 best compound-target hits listed 6 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 T01T03T05T06T11T21
Z29466466 0.886 0.844 2 0.80 0.89
Z29466466 0.858 0.844 4 0.83 0.84 0.85 0.86

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
Z29466466 T11
native IFP available
 T11
selection_import_t11
 0.886 1.000 0.674 native_similarity final_rank_score -26.4987 -0.799882 14 7 Pose
Z29466466 T21
native IFP available
 T21
selection_import_t21
 0.858 1.000 0.593 native_similarity final_rank_score -30.7892 -0.804378 16 8 Pose
Z29466466 T06
native IFP available
 T06
selection_import_t06
 0.851 1.000 0.575 native_similarity final_rank_score -17.2162 -0.830626 17 2 Pose
Z29466466 T05
native IFP available
 T05
selection_import_t05
 0.841 1.000 0.545 native_similarity final_rank_score -33.2615 -1.04683 17 6 Pose
Z29466466 T03
native IFP available
 T03
selection_import_t03
 0.826 1.000 0.503 native_similarity final_rank_score -32.906 -0.894811 18 4 Pose
Z29466466 T01
native IFP available
 T01
selection_import_t01
 0.802 1.000 0.433 native_similarity final_rank_score -32.7606 -0.996278 17 4 Pose