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 12 best compound-target hits listed 12 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 T03T05T06T07T10T11T14T17T19T20T21T22
Z49613256 0.898 0.843 6 0.81 0.83 0.88 0.90 0.74 0.90
Z49613256 0.843 0.771 4 0.75 0.84 0.70 0.80
Z49613256 0.831 0.815 2 0.83 0.80

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
Z49613256 T21
native IFP available
 T21
selection_import_t21
 0.898 1.000 0.710 native_similarity final_rank_score -29.4649 -1.0687 16 13 Pose
Z49613256 T11
native IFP available
 T11
selection_import_t11
 0.896 1.000 0.702 native_similarity final_rank_score -15.0057 -1.05056 12 11 Pose
Z49613256 T10
native IFP available
 T10
selection_import_t10
 0.884 1.000 0.667 native_similarity final_rank_score -32.3454 -1.04458 15 14 Pose
Z49613256 T06
native IFP available
 T06
selection_import_t06
 0.843 1.000 0.550 native_similarity final_rank_score -17.403 -0.954539 17 4 Pose
Z49613256 T07
native IFP available
 T07
selection_import_t07
 0.831 1.000 0.518 native_similarity final_rank_score -32.4902 -1.37122 16 6 Pose
Z49613256 T14
native IFP available
 T14
selection_import_t14
 0.831 1.000 0.517 native_similarity final_rank_score -20.5486 -0.934632 17 6 Pose
Z49613256 T05
native IFP available
 T05
selection_import_t05
 0.810 1.000 0.457 native_similarity final_rank_score -37.5817 -1.19629 13 10 Pose
Z49613256 T20
native IFP available
 T20
selection_import_t20
 0.799 1.000 0.425 native_similarity final_rank_score -15.4736 -0.923323 10 9 Pose
Z49613256 T22
native IFP available
 T22
selection_import_t22
 0.798 1.000 0.423 native_similarity final_rank_score -34.2785 -1.47568 18 16 Pose
Z49613256 T03
native IFP available
 T03
selection_import_t03
 0.749 1.000 0.282 native_similarity final_rank_score -25.1495 -1.14307 11 6 Pose
Z49613256 T19
native IFP available
 T19
selection_import_t19
 0.740 1.000 0.258 native_similarity final_rank_score -36.0151 -1.38185 17 11 Pose
Z49613256 T17
native IFP available
 T17
selection_import_t17
 0.695 1.000 0.130 native_similarity final_rank_score -25.8883 -1.01599 13 11 Pose