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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4 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 T02T03T07T10T11T13T15T16T18T19T20T22
Z56784490 0.922 0.836 3 0.76 0.92 0.83
Z56784490 0.881 0.842 3 0.88 0.77 0.88
Z56784490 0.856 0.796 5 0.84 0.86 0.79 0.76 0.74
Z56784490 0.837 0.837 1 0.84

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
Z56784490 T20
native IFP available
 T20
selection_import_t20
 0.922 1.000 0.778 native_similarity final_rank_score -20.4989 -0.611615 12 4 Pose
Z56784490 T02
native IFP available
 T02
selection_import_t02
 0.881 1.000 0.660 native_similarity final_rank_score -24.9452 -0.844829 18 2 Pose
Z56784490 T13
native IFP available
 T13
selection_import_t13
 0.876 1.000 0.647 native_similarity final_rank_score -25.7999 -0.910914 17 12 Pose
Z56784490 T10
native IFP available
 T10
selection_import_t10
 0.856 1.000 0.588 native_similarity final_rank_score -19.5305 -0.802366 13 13 Pose
Z56784490 T07
native IFP available
 T07
selection_import_t07
 0.843 1.000 0.551 native_similarity final_rank_score -23.8369 -0.997101 17 3 Pose
Z56784490 T03
native IFP available
 T03
selection_import_t03
 0.837 1.000 0.535 native_similarity final_rank_score -27.3199 -1.02439 19 2 Pose
Z56784490 T22
native IFP available
 T22
selection_import_t22
 0.827 1.000 0.505 native_similarity final_rank_score -33.2091 -1.09543 23 7 Pose
Z56784490 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -26.8079 -0.82876 16 4 Pose
Z56784490 T11
native IFP available
 T11
selection_import_t11
 0.769 1.000 0.340 native_similarity final_rank_score -23.3988 -0.923643 21 2 Pose
Z56784490 T18
native IFP available
 T18
selection_import_t18
 0.758 1.000 0.309 native_similarity final_rank_score -23.7369 -0.713987 13 5 Pose
Z56784490 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -19.6933 -0.782078 16 5 Pose
Z56784490 T19
native IFP available
 T19
selection_import_t19
 0.737 1.000 0.249 native_similarity final_rank_score -27.9999 -1.0271 22 6 Pose