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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26 compounds in matrix 33 best compound-target hits listed 8 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 T01T02T03T15T16T17T18T20
OSA_Lib_231 0.866 0.866 1 0.87
OSA_Lib_235 0.855 0.855 2 0.86 0.86
OSA_Lib_238 0.845 0.805 2 0.84 0.77
OSA_Lib_232 0.841 0.841 1 0.84
OSA_Lib_237 0.840 0.830 2 0.82 0.84
OSA_Lib_232 0.836 0.836 1 0.84
OSA_Lib_231 0.830 0.830 1 0.83
OSA_Lib_230 0.830 0.825 3 0.83 0.83 0.82
OSA_Lib_231 0.827 0.827 1 0.83
OSA_Lib_232 0.827 0.827 1 0.83
OSA_Lib_239 0.824 0.824 1 0.82
OSA_Lib_234 0.820 0.820 1 0.82
OSA_Lib_231 0.809 0.809 1 0.81
OSA_Lib_233 0.807 0.792 2 0.78 0.81
OSA_Lib_23 0.805 0.805 1 0.81
OSA_Lib_235 0.803 0.803 1 0.80
OSA_Lib_23 0.799 0.794 2 0.79 0.80
OSA_Lib_230 0.797 0.797 1 0.80
OSA_Lib_237 0.792 0.792 1 0.79
OSA_Lib_232 0.789 0.789 1 0.79
OSA_Lib_238 0.789 0.789 1 0.79
OSA_Lib_234 0.779 0.779 1 0.78
OSA_Lib_239 0.766 0.766 1 0.77
OSA_Lib_238 0.764 0.764 1 0.76
OSA_Lib_234 0.748 0.748 1 0.75
OSA_Lib_238 0.745 0.745 1 0.75

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
OSA_Lib_231 T01
native IFP available
 T01
selection_import_t01
 0.866 1.000 0.617 native_similarity final_rank_score -26.7734 -0.786355 20 0 Pose
OSA_Lib_235 T01
native IFP available
 T01
selection_import_t01
 0.855 1.000 0.586 native_similarity final_rank_score -23.0888 -0.826832 20 3 Pose
OSA_Lib_235 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.586 native_similarity final_rank_score -22.4912 -0.84579 20 3 Pose
OSA_Lib_238 T02
native IFP available
 T02
selection_import_t02
 0.845 1.000 0.557 native_similarity final_rank_score -24.9055 -0.796142 21 1 Pose
OSA_Lib_232 T03
native IFP available
 T03
selection_import_t03
 0.841 1.000 0.545 native_similarity final_rank_score -22.1825 -0.686204 17 2 Pose
OSA_Lib_237 T20
native IFP available
 T20
selection_import_t20
 0.840 1.000 0.542 native_similarity final_rank_score -17.3348 -0.565989 9 2 Pose
OSA_Lib_232 T17
native IFP available
 T17
selection_import_t17
 0.836 1.000 0.532 native_similarity final_rank_score -22.7242 -0.639314 20 3 Pose
OSA_Lib_230 T01
native IFP available
 T01
selection_import_t01
 0.830 1.000 0.515 native_similarity final_rank_score -22.812 -0.767647 21 1 Pose
OSA_Lib_230 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -25.0703 -0.821237 21 1 Pose
OSA_Lib_231 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -24.7244 -0.809958 21 1 Pose
OSA_Lib_231 T03
native IFP available
 T03
selection_import_t03
 0.827 1.000 0.507 native_similarity final_rank_score -23.9835 -0.85085 20 0 Pose
OSA_Lib_232 T16
native IFP available
 T16
selection_import_t16
 0.827 1.000 0.507 native_similarity final_rank_score -19.7774 -0.596456 18 1 Pose
OSA_Lib_239 T15
native IFP available
 T15
selection_import_t15
 0.824 1.000 0.498 native_similarity final_rank_score -24.083 -0.82726 16 3 Pose
OSA_Lib_234 T15
native IFP available
 T15
selection_import_t15
 0.820 1.000 0.485 native_similarity final_rank_score -21.2783 -0.738741 17 2 Pose
OSA_Lib_237 T15
native IFP available
 T15
selection_import_t15
 0.820 1.000 0.485 native_similarity final_rank_score -23.5332 -0.781418 17 2 Pose
OSA_Lib_230 T16
native IFP available
 T16
selection_import_t16
 0.815 1.000 0.472 native_similarity final_rank_score -23.3646 -0.675604 16 1 Pose
OSA_Lib_231 T15
native IFP available
 T15
selection_import_t15
 0.809 1.000 0.453 native_similarity final_rank_score -21.9468 -0.711918 15 2 Pose
OSA_Lib_233 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.0986 -0.844543 13 2 Pose
OSA_Lib_23 T03
native IFP available
 T03
selection_import_t03
 0.805 1.000 0.443 native_similarity final_rank_score -25.029 -0.91664 18 2 Pose
OSA_Lib_235 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -17.4698 -0.694332 14 3 Pose
OSA_Lib_23 T16
native IFP available
 T16
selection_import_t16
 0.799 1.000 0.425 native_similarity final_rank_score -24.7081 -0.8543 15 4 Pose
OSA_Lib_230 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.419 native_similarity final_rank_score -22.3371 -0.677996 13 2 Pose
OSA_Lib_237 T16
native IFP available
 T16
selection_import_t16
 0.792 1.000 0.405 native_similarity final_rank_score -23.7954 -0.724602 17 4 Pose
OSA_Lib_238 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -20.2019 -0.776526 15 1 Pose
OSA_Lib_232 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -24.9525 -0.62489 15 4 Pose
OSA_Lib_23 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -31.4872 -1.02901 15 6 Pose
OSA_Lib_234 T16
native IFP available
 T16
selection_import_t16
 0.779 1.000 0.368 native_similarity final_rank_score -22.6455 -0.674375 15 3 Pose
OSA_Lib_233 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -24.8506 -0.889964 13 2 Pose
OSA_Lib_238 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -23.0597 -0.712841 13 2 Pose
OSA_Lib_239 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -23.1358 -0.768121 13 2 Pose
OSA_Lib_238 T18
native IFP available
 T18
selection_import_t18
 0.764 1.000 0.326 native_similarity final_rank_score -19.238 -0.641736 11 2 Pose
OSA_Lib_234 T18
native IFP available
 T18
selection_import_t18
 0.748 1.000 0.280 native_similarity final_rank_score -19.3084 -0.645801 10 2 Pose
OSA_Lib_238 T01
native IFP available
 T01
selection_import_t01
 0.745 1.000 0.273 native_similarity final_rank_score -19.3046 -0.797567 13 3 Pose