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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25 compounds in matrix 45 best compound-target hits listed 17 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 T01T02T03T04T05T06T07T09T10T11T12T14T16T18T19T20T22
KB_chagas_26 0.932 0.829 2 0.93 0.73
KB_chagas_219 0.922 0.922 1 0.92
KB_chagas_26 0.914 0.865 2 0.82 0.91
KB_chagas_214 0.907 0.905 2 0.90 0.91
KB_chagas_218 0.895 0.851 2 0.81 0.89
KB_chagas_221 0.894 0.894 1 0.89
KB_chagas_202 0.894 0.820 3 0.78 0.79 0.89
KB_chagas_25 0.892 0.892 1 0.89
KB_chagas_205 0.889 0.802 5 0.84 0.84 0.89 0.71 0.73
KB_Leish_24 0.886 0.886 1 0.89
KB_chagas_210 0.876 0.842 2 0.88 0.81
KB_chagas_217 0.856 0.814 2 0.86 0.77
KB_chagas_212 0.853 0.853 1 0.85
KB_chagas_2 0.850 0.819 2 0.85 0.79
KB_chagas_23 0.847 0.836 2 0.85 0.82
KB_chagas_222 0.846 0.846 1 0.85
KB_chagas_217 0.837 0.812 3 0.78 0.84 0.82
KB_chagas_222 0.835 0.824 2 0.83 0.81
KB_chagas_23 0.830 0.830 1 0.83
KB_chagas_27 0.812 0.812 1 0.81
KB_chagas_219 0.810 0.797 2 0.81 0.79
KB_chagas_200 0.797 0.797 1 0.80
KB_chagas_202 0.793 0.748 2 0.79 0.70
KB_chagas_211 0.770 0.749 2 0.77 0.73
KB_chagas_217 0.769 0.769 1 0.77

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_chagas_26 T12
native IFP available
 T12
selection_import_t12
 0.932 1.000 0.807 native_similarity final_rank_score -27.2417 -1.05988 19 11 Pose
KB_chagas_219 T12
native IFP available
 T12
selection_import_t12
 0.922 1.000 0.777 native_similarity final_rank_score -27.5158 -0.968212 18 8 Pose
KB_chagas_26 T22
native IFP available
 T22
selection_import_t22
 0.914 1.000 0.753 native_similarity final_rank_score -26.5244 -1.25727 20 8 Pose
KB_chagas_214 T12
native IFP available
 T12
selection_import_t12
 0.907 1.000 0.734 native_similarity final_rank_score -28.0363 -0.964661 16 10 Pose
KB_chagas_214 T10
native IFP available
 T10
selection_import_t10
 0.904 1.000 0.725 native_similarity final_rank_score -23.3835 -0.804942 16 11 Pose
KB_chagas_218 T11
native IFP available
 T11
selection_import_t11
 0.895 1.000 0.699 native_similarity final_rank_score -25.7046 -0.997004 14 7 Pose
KB_chagas_221 T11
native IFP available
 T11
selection_import_t11
 0.894 1.000 0.698 native_similarity final_rank_score -22.4026 -0.706157 15 6 Pose
KB_chagas_202 T20
native IFP available
 T20
selection_import_t20
 0.894 1.000 0.696 native_similarity final_rank_score -17.5012 -0.699903 12 4 Pose
KB_chagas_25 T02
native IFP available
 T02
selection_import_t02
 0.892 1.000 0.690 native_similarity final_rank_score -29.0832 -0.832829 20 2 Pose
KB_chagas_205 T11
native IFP available
 T11
selection_import_t11
 0.889 1.000 0.683 native_similarity final_rank_score -25.4308 -1.1036 15 5 Pose
KB_Leish_24 T22
native IFP available
 T22
selection_import_t22
 0.886 1.000 0.675 native_similarity final_rank_score -23.5555 -1.00638 21 13 Pose
KB_chagas_210 T11
native IFP available
 T11
selection_import_t11
 0.876 1.000 0.647 native_similarity final_rank_score -21.6843 -0.930461 15 4 Pose
KB_chagas_217 T03
native IFP available
 T03
selection_import_t03
 0.856 1.000 0.588 native_similarity final_rank_score -25.5021 -1.1699 15 7 Pose
KB_chagas_212 T05
native IFP available
 T05
selection_import_t05
 0.853 1.000 0.580 native_similarity final_rank_score -27.0144 -1.21694 18 11 Pose
KB_chagas_2 T03
native IFP available
 T03
selection_import_t03
 0.850 1.000 0.571 native_similarity final_rank_score -25.3351 -0.876052 16 4 Pose
KB_chagas_23 T07
native IFP available
 T07
selection_import_t07
 0.847 1.000 0.564 native_similarity final_rank_score -25.3499 -0.980956 21 1 Pose
KB_chagas_222 T22
native IFP available
 T22
selection_import_t22
 0.846 1.000 0.560 native_similarity final_rank_score -23.8772 -0.980995 18 8 Pose
KB_chagas_205 T01
native IFP available
 T01
selection_import_t01
 0.841 1.000 0.547 native_similarity final_rank_score -24.548 -1.07282 16 5 Pose
KB_chagas_205 T06
native IFP available
 T06
selection_import_t06
 0.838 1.000 0.539 native_similarity final_rank_score -23.8371 -0.979272 19 0 Pose
KB_chagas_217 T16
native IFP available
 T16
selection_import_t16
 0.837 1.000 0.534 native_similarity final_rank_score -22.3742 -0.995709 16 6 Pose
KB_chagas_222 T07
native IFP available
 T07
selection_import_t07
 0.835 1.000 0.528 native_similarity final_rank_score -32.0185 -1.02333 16 5 Pose
KB_chagas_23 T03
native IFP available
 T03
selection_import_t03
 0.830 1.000 0.513 native_similarity final_rank_score -26.9471 -0.937236 17 1 Pose
KB_chagas_23 T18
native IFP available
 T18
selection_import_t18
 0.824 1.000 0.498 native_similarity final_rank_score -20.9372 -0.720753 16 2 Pose
KB_chagas_217 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -19.2982 -0.861592 11 5 Pose
KB_chagas_26 T20
native IFP available
 T20
selection_import_t20
 0.817 1.000 0.478 native_similarity final_rank_score -22.7101 -0.79544 12 5 Pose
KB_chagas_222 T18
native IFP available
 T18
selection_import_t18
 0.813 1.000 0.466 native_similarity final_rank_score -17.4125 -0.667911 14 3 Pose
KB_chagas_27 T20
native IFP available
 T20
selection_import_t20
 0.812 1.000 0.463 native_similarity final_rank_score -20.6721 -0.578085 13 4 Pose
KB_chagas_219 T05
native IFP available
 T05
selection_import_t05
 0.810 1.000 0.457 native_similarity final_rank_score -25.3925 -0.971899 15 5 Pose
KB_chagas_210 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -17.7476 -0.784791 15 3 Pose
KB_chagas_218 T05
native IFP available
 T05
selection_import_t05
 0.807 1.000 0.450 native_similarity final_rank_score -32.0802 -1.19389 13 7 Pose
KB_chagas_200 T18
native IFP available
 T18
selection_import_t18
 0.797 1.000 0.419 native_similarity final_rank_score -18.889 -0.793149 13 6 Pose
KB_chagas_202 T14
native IFP available
 T14
selection_import_t14
 0.793 1.000 0.408 native_similarity final_rank_score -19.2481 -0.814133 10 3 Pose
KB_chagas_202 T18
native IFP available
 T18
selection_import_t18
 0.789 1.000 0.398 native_similarity final_rank_score -19.4836 -0.836875 10 4 Pose
KB_chagas_2 T04
native IFP available
 T04
selection_import_t04
 0.788 1.000 0.394 native_similarity final_rank_score -23.1706 -0.783516 12 2 Pose
KB_chagas_219 T09
native IFP available
 T09
selection_import_t09
 0.785 1.000 0.386 native_similarity final_rank_score -20.5087 -0.915901 18 2 Pose
KB_chagas_202 T01
native IFP available
 T01
selection_import_t01
 0.777 1.000 0.363 native_similarity final_rank_score -21.3766 -0.974766 16 3 Pose
KB_chagas_217 T11
native IFP available
 T11
selection_import_t11
 0.776 1.000 0.359 native_similarity final_rank_score -20.7791 -1.04653 16 6 Pose
KB_chagas_217 T18
native IFP available
 T18
selection_import_t18
 0.772 1.000 0.348 native_similarity final_rank_score -18.6873 -0.896072 9 4 Pose
KB_chagas_211 T14
native IFP available
 T14
selection_import_t14
 0.770 1.000 0.342 native_similarity final_rank_score -20.5194 -0.827186 15 5 Pose
KB_chagas_217 T14
native IFP available
 T14
selection_import_t14
 0.769 1.000 0.340 native_similarity final_rank_score -24.6603 -1.00299 12 4 Pose
KB_chagas_211 T16
native IFP available
 T16
selection_import_t16
 0.729 1.000 0.225 native_similarity final_rank_score -18.1177 -0.820406 13 3 Pose
KB_chagas_205 T19
native IFP available
 T19
selection_import_t19
 0.726 1.000 0.216 native_similarity final_rank_score -29.7226 -1.32126 18 9 Pose
KB_chagas_26 T19
native IFP available
 T19
selection_import_t19
 0.725 1.000 0.215 native_similarity final_rank_score -34.6324 -1.32575 19 8 Pose
KB_chagas_205 T16
native IFP available
 T16
selection_import_t16
 0.713 1.000 0.180 native_similarity final_rank_score -21.7776 -0.945582 12 4 Pose
KB_chagas_202 T19
native IFP available
 T19
selection_import_t19
 0.704 1.000 0.153 native_similarity final_rank_score -29.3581 -1.19583 17 6 Pose