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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19 compounds in matrix 45 best compound-target hits listed 18 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 T01T02T03T05T07T08T09T10T11T12T13T14T15T16T17T18T20T21
KB_Leish_189 0.901 0.836 5 0.82 0.81 0.90 0.77 0.88
KB_Leish_181 0.900 0.861 2 0.82 0.90
KB_Leish_185 0.898 0.890 2 0.90 0.88
KB_Leish_188 0.897 0.897 1 0.90
KB_Leish_184 0.896 0.861 3 0.85 0.90 0.83
KB_Leish_180 0.895 0.858 2 0.90 0.82
KB_Leish_184 0.888 0.806 3 0.89 0.77 0.76
KB_Leish_181 0.869 0.819 2 0.87 0.77
KB_Leish_188 0.864 0.829 6 0.84 0.86 0.84 0.79 0.82 0.81
KB_Leish_182 0.861 0.847 2 0.83 0.86
KB_Leish_188 0.859 0.859 1 0.86
KB_Leish_188 0.854 0.817 5 0.79 0.85 0.81 0.79 0.83
KB_Leish_189 0.844 0.815 2 0.84 0.79
KB_Leish_18 0.819 0.819 1 0.82
KB_Leish_18 0.798 0.798 1 0.80
KB_Leish_181 0.798 0.794 3 0.79 0.79 0.80
KB_Leish_188 0.797 0.797 1 0.80
KB_Leish_187 0.795 0.790 2 0.79 0.78
KB_Leish_183 0.727 0.727 1 0.73

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_Leish_189 T12
native IFP available
 T12
selection_import_t12
 0.901 1.000 0.717 native_similarity final_rank_score -18.2901 -0.837875 18 10 Pose
KB_Leish_181 T11
native IFP available
 T11
selection_import_t11
 0.900 1.000 0.714 native_similarity final_rank_score -28.7811 -0.840424 14 4 Pose
KB_Leish_185 T10
native IFP available
 T10
selection_import_t10
 0.898 1.000 0.708 native_similarity final_rank_score -23.1819 -0.890447 13 13 Pose
KB_Leish_188 T10
native IFP available
 T10
selection_import_t10
 0.897 1.000 0.707 native_similarity final_rank_score -17.5451 -0.691497 16 7 Pose
KB_Leish_184 T08
native IFP available
 T08
selection_import_t08
 0.896 1.000 0.703 native_similarity final_rank_score -31.8585 -1.40194 17 9 Pose
KB_Leish_180 T10
native IFP available
 T10
selection_import_t10
 0.895 1.000 0.701 native_similarity final_rank_score -16.2229 -0.801467 20 12 Pose
KB_Leish_184 T13
native IFP available
 T13
selection_import_t13
 0.888 1.000 0.679 native_similarity final_rank_score -31.6886 -1.28941 18 11 Pose
KB_Leish_185 T21
native IFP available
 T21
selection_import_t21
 0.881 1.000 0.661 native_similarity final_rank_score -23.6497 -0.85995 14 8 Pose
KB_Leish_189 T21
native IFP available
 T21
selection_import_t21
 0.880 1.000 0.656 native_similarity final_rank_score -28.1336 -0.76195 18 7 Pose
KB_Leish_181 T05
native IFP available
 T05
selection_import_t05
 0.869 1.000 0.624 native_similarity final_rank_score -26.7706 -0.850647 14 4 Pose
KB_Leish_188 T03
native IFP available
 T03
selection_import_t03
 0.864 1.000 0.611 native_similarity final_rank_score -27.0296 -0.791936 20 1 Pose
KB_Leish_182 T17
native IFP available
 T17
selection_import_t17
 0.861 1.000 0.602 native_similarity final_rank_score -21.985 -0.776955 17 4 Pose
KB_Leish_188 T02
native IFP available
 T02
selection_import_t02
 0.859 1.000 0.599 native_similarity final_rank_score -25.5375 -0.800981 19 1 Pose
KB_Leish_188 T13
native IFP available
 T13
selection_import_t13
 0.854 1.000 0.583 native_similarity final_rank_score -29.7609 -0.759156 19 7 Pose
KB_Leish_184 T07
native IFP available
 T07
selection_import_t07
 0.852 1.000 0.578 native_similarity final_rank_score -32.5369 -1.31279 16 11 Pose
KB_Leish_188 T01
native IFP available
 T01
selection_import_t01
 0.844 1.000 0.555 native_similarity final_rank_score -27.7147 -0.768058 19 2 Pose
KB_Leish_189 T11
native IFP available
 T11
selection_import_t11
 0.844 1.000 0.555 native_similarity final_rank_score -22.6263 -0.76176 20 2 Pose
KB_Leish_188 T07
native IFP available
 T07
selection_import_t07
 0.838 1.000 0.537 native_similarity final_rank_score -28.7263 -0.874586 16 2 Pose
KB_Leish_188 T20
native IFP available
 T20
selection_import_t20
 0.835 1.000 0.529 native_similarity final_rank_score -22.5862 -0.579801 14 5 Pose
KB_Leish_184 T09
native IFP available
 T09
selection_import_t09
 0.833 1.000 0.524 native_similarity final_rank_score -29.7332 -1.21402 18 4 Pose
KB_Leish_182 T05
native IFP available
 T05
selection_import_t05
 0.832 1.000 0.521 native_similarity final_rank_score -31.1352 -0.998565 14 4 Pose
KB_Leish_188 T11
native IFP available
 T11
selection_import_t11
 0.824 1.000 0.498 native_similarity final_rank_score -19.598 -0.662156 19 1 Pose
KB_Leish_181 T01
native IFP available
 T01
selection_import_t01
 0.823 1.000 0.493 native_similarity final_rank_score -28.064 -0.851208 17 4 Pose
KB_Leish_180 T11
native IFP available
 T11
selection_import_t11
 0.822 1.000 0.490 native_similarity final_rank_score -24.3147 -0.799642 14 3 Pose
KB_Leish_189 T01
native IFP available
 T01
selection_import_t01
 0.820 1.000 0.485 native_similarity final_rank_score -25.237 -0.852145 20 3 Pose
KB_Leish_18 T08
native IFP available
 T08
selection_import_t08
 0.819 1.000 0.482 native_similarity final_rank_score -29.0068 -1.18515 18 3 Pose
KB_Leish_188 T14
native IFP available
 T14
selection_import_t14
 0.815 1.000 0.471 native_similarity final_rank_score -20.4705 -0.603727 14 4 Pose
KB_Leish_189 T02
native IFP available
 T02
selection_import_t02
 0.812 1.000 0.464 native_similarity final_rank_score -22.3193 -0.831072 18 2 Pose
KB_Leish_188 T16
native IFP available
 T16
selection_import_t16
 0.811 1.000 0.461 native_similarity final_rank_score -27.5891 -0.69556 17 3 Pose
KB_Leish_181 T09
native IFP available
 T09
selection_import_t09
 0.798 1.000 0.424 native_similarity final_rank_score -25.2875 -0.80017 18 3 Pose
KB_Leish_18 T09
native IFP available
 T09
selection_import_t09
 0.798 1.000 0.424 native_similarity final_rank_score -27.7338 -0.95787 18 3 Pose
KB_Leish_188 T18
native IFP available
 T18
selection_import_t18
 0.797 1.000 0.419 native_similarity final_rank_score -23.7366 -0.625227 13 4 Pose
KB_Leish_187 T09
native IFP available
 T09
selection_import_t09
 0.795 1.000 0.413 native_similarity final_rank_score -22.4414 -1.07845 16 6 Pose
KB_Leish_181 T08
native IFP available
 T08
selection_import_t08
 0.794 1.000 0.412 native_similarity final_rank_score -31.3888 -0.939806 14 4 Pose
KB_Leish_188 T17
native IFP available
 T17
selection_import_t17
 0.793 1.000 0.410 native_similarity final_rank_score -25.5113 -0.713745 23 3 Pose
KB_Leish_188 T09
native IFP available
 T09
selection_import_t09
 0.792 1.000 0.406 native_similarity final_rank_score -26.3117 -0.776775 17 5 Pose
KB_Leish_181 T02
native IFP available
 T02
selection_import_t02
 0.790 1.000 0.400 native_similarity final_rank_score -27.0626 -0.806671 14 4 Pose
KB_Leish_188 T08
native IFP available
 T08
selection_import_t08
 0.787 1.000 0.392 native_similarity final_rank_score -33.4936 -1.00259 14 4 Pose
KB_Leish_189 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -19.7786 -0.748918 16 4 Pose
KB_Leish_187 T18
native IFP available
 T18
selection_import_t18
 0.785 1.000 0.385 native_similarity final_rank_score -20.9943 -0.920162 11 5 Pose
KB_Leish_184 T14
native IFP available
 T14
selection_import_t14
 0.774 1.000 0.356 native_similarity final_rank_score -21.2317 -0.908428 10 5 Pose
KB_Leish_181 T16
native IFP available
 T16
selection_import_t16
 0.769 1.000 0.339 native_similarity final_rank_score -19.9468 -0.719235 19 4 Pose
KB_Leish_189 T20
native IFP available
 T20
selection_import_t20
 0.766 1.000 0.330 native_similarity final_rank_score -16.4401 -0.59713 11 6 Pose
KB_Leish_184 T15
native IFP available
 T15
selection_import_t15
 0.756 1.000 0.302 native_similarity final_rank_score -23.268 -0.99322 14 5 Pose
KB_Leish_183 T16
native IFP available
 T16
selection_import_t16
 0.727 1.000 0.220 native_similarity final_rank_score -27.0329 -0.829026 14 3 Pose