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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11 compounds in matrix 15 best compound-target hits listed 9 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 T03T05T08T09T14T16T17T20T22
OHD_TC1_243 0.909 0.909 1 0.91
OHD_TC1_244 0.879 0.879 1 0.88
OHD_TC1_244 0.875 0.875 1 0.88
OHD_TC1_246 0.866 0.866 1 0.87
OHD_TC1_243 0.844 0.820 3 0.83 0.84 0.78
OHD_TC1_242 0.835 0.835 1 0.83
OHD_TC1_24 0.830 0.830 1 0.83
OHD_TC1_242 0.815 0.798 2 0.82 0.78
OHD_TC1_243 0.804 0.804 1 0.80
OHD_TC1_242 0.802 0.791 2 0.78 0.80
OHD_TC1_243 0.801 0.801 1 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
OHD_TC1_243 T17
native IFP available
 T17
selection_import_t17
 0.909 1.000 0.740 native_similarity final_rank_score -25.4679 -0.517449 19 6 Pose
OHD_TC1_244 T17
native IFP available
 T17
selection_import_t17
 0.879 1.000 0.654 native_similarity final_rank_score -10.6262 -0.419022 25 9 Pose
OHD_TC1_244 T08
native IFP available
 T08
selection_import_t08
 0.875 1.000 0.644 native_similarity final_rank_score -16.7446 -0.581788 19 4 Pose
OHD_TC1_246 T08
native IFP available
 T08
selection_import_t08
 0.866 1.000 0.617 native_similarity final_rank_score -28.3135 -0.59146 16 7 Pose
OHD_TC1_243 T08
native IFP available
 T08
selection_import_t08
 0.844 1.000 0.556 native_similarity final_rank_score -31.742 -0.721723 17 4 Pose
OHD_TC1_242 T14
native IFP available
 T14
selection_import_t14
 0.835 1.000 0.529 native_similarity final_rank_score -16.6432 -0.504479 18 4 Pose
OHD_TC1_243 T05
native IFP available
 T05
selection_import_t05
 0.832 1.000 0.521 native_similarity final_rank_score -26.2475 -0.591555 14 5 Pose
OHD_TC1_24 T05
native IFP available
 T05
selection_import_t05
 0.830 1.000 0.515 native_similarity final_rank_score -26.0444 -1.44697 11 9 Pose
OHD_TC1_242 T16
native IFP available
 T16
selection_import_t16
 0.815 1.000 0.472 native_similarity final_rank_score -20.3828 -0.476227 16 3 Pose
OHD_TC1_243 T14
native IFP available
 T14
selection_import_t14
 0.804 1.000 0.440 native_similarity final_rank_score -19.9544 -0.47838 14 5 Pose
OHD_TC1_242 T09
native IFP available
 T09
selection_import_t09
 0.802 1.000 0.436 native_similarity final_rank_score -15.5487 -0.583857 18 2 Pose
OHD_TC1_243 T22
native IFP available
 T22
selection_import_t22
 0.801 1.000 0.430 native_similarity final_rank_score -26.8697 -0.642632 23 7 Pose
OHD_TC1_243 T20
native IFP available
 T20
selection_import_t20
 0.785 1.000 0.385 native_similarity final_rank_score -17.2803 -0.448954 13 7 Pose
OHD_TC1_242 T17
native IFP available
 T17
selection_import_t17
 0.781 1.000 0.375 native_similarity final_rank_score -25.1345 -0.532681 21 3 Pose
OHD_TC1_242 T03
native IFP available
 T03
selection_import_t03
 0.780 1.000 0.370 native_similarity final_rank_score -20.5485 -0.613786 15 2 Pose