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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7 compounds in matrix 15 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 T02T03T05T09T10T11T12T15T16T18T19T22
KB_HAT_14 0.904 0.904 1 0.90
KB_HAT_148 0.902 0.856 5 0.87 0.85 0.84 0.90 0.81
KB_HAT_145 0.896 0.814 2 0.90 0.73
KB_HAT_148 0.846 0.819 4 0.83 0.79 0.85 0.80
KB_HAT_142 0.711 0.711 1 0.71
KB_HAT_140 0.709 0.709 1 0.71
KB_HAT_144 0.694 0.694 1 0.69

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
KB_HAT_14 T22
native IFP available
 T22
selection_import_t22
 0.904 1.000 0.726 native_similarity final_rank_score -28.9963 -1.1624 20 9 Pose
KB_HAT_148 T12
native IFP available
 T12
selection_import_t12
 0.902 1.000 0.720 native_similarity final_rank_score -25.0884 -0.819671 20 9 Pose
KB_HAT_145 T05
native IFP available
 T05
selection_import_t05
 0.896 1.000 0.702 native_similarity final_rank_score -24.2829 -1.09146 16 4 Pose
KB_HAT_148 T03
native IFP available
 T03
selection_import_t03
 0.874 1.000 0.639 native_similarity final_rank_score -25.7312 -0.832451 18 2 Pose
KB_HAT_148 T10
native IFP available
 T10
selection_import_t10
 0.851 1.000 0.573 native_similarity final_rank_score -21.2553 -0.747015 14 8 Pose
KB_HAT_148 T15
native IFP available
 T15
selection_import_t15
 0.846 1.000 0.559 native_similarity final_rank_score -23.9827 -0.726009 16 2 Pose
KB_HAT_148 T11
native IFP available
 T11
selection_import_t11
 0.842 1.000 0.548 native_similarity final_rank_score -25.4325 -0.7243 16 4 Pose
KB_HAT_148 T02
native IFP available
 T02
selection_import_t02
 0.832 1.000 0.519 native_similarity final_rank_score -30.4366 -0.870596 17 2 Pose
KB_HAT_148 T18
native IFP available
 T18
selection_import_t18
 0.813 1.000 0.466 native_similarity final_rank_score -17.7976 -0.658198 14 1 Pose
KB_HAT_148 T16
native IFP available
 T16
selection_import_t16
 0.804 1.000 0.440 native_similarity final_rank_score -23.9087 -0.782252 19 2 Pose
KB_HAT_148 T09
native IFP available
 T09
selection_import_t09
 0.795 1.000 0.413 native_similarity final_rank_score -28.3363 -0.900248 16 5 Pose
KB_HAT_145 T19
native IFP available
 T19
selection_import_t19
 0.733 1.000 0.236 native_similarity final_rank_score -26.476 -1.2464 20 8 Pose
KB_HAT_142 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -50.7044 -1.20362 19 4 Pose
KB_HAT_140 T19
native IFP available
 T19
selection_import_t19
 0.709 1.000 0.169 native_similarity final_rank_score -27.5067 -1.04099 21 5 Pose
KB_HAT_144 T19
native IFP available
 T19
selection_import_t19
 0.694 1.000 0.125 native_similarity final_rank_score -26.0329 -1.27754 20 8 Pose