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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14 compounds in matrix 26 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 T01T02T05T06T07T08T12T13T14T15T20T21
OHD_TB2021_14 0.914 0.914 1 0.91
OHD_TB2021_13 0.911 0.911 1 0.91
OHD_TB2021_100 0.904 0.904 1 0.90
OHD_TB2021_105 0.895 0.879 2 0.86 0.90
OHD_TB2021_13 0.891 0.891 1 0.89
OHD_TB2021_102 0.887 0.867 2 0.89 0.85
OHD_TB2021_12 0.880 0.869 5 0.88 0.88 0.87 0.86 0.86
OHD_TB2021_104 0.874 0.866 2 0.86 0.87
OHD_TB2021_1 0.863 0.802 2 0.86 0.74
OHD_TB2021_17 0.846 0.846 1 0.85
OHD_TB2021_16 0.845 0.817 3 0.85 0.78 0.82
OHD_TB2021_103 0.786 0.773 3 0.76 0.77 0.79
OHD_TB2021_18 0.783 0.783 1 0.78
OHD_TC1_156 0.783 0.783 1 0.78

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
OHD_TB2021_14 T21
native IFP available
 T21
selection_import_t21
 0.914 1.000 0.755 native_similarity final_rank_score -22.4989 -1.26142 15 8 Pose
OHD_TB2021_13 T06
native IFP available
 T06
selection_import_t06
 0.911 1.000 0.744 native_similarity final_rank_score -21.5605 -1.27027 17 6 Pose
OHD_TB2021_100 T20
native IFP available
 T20
selection_import_t20
 0.904 1.000 0.725 native_similarity final_rank_score -19.9354 -0.997146 10 4 Pose
OHD_TB2021_105 T13
native IFP available
 T13
selection_import_t13
 0.895 1.000 0.701 native_similarity final_rank_score -23.6974 -1.1621 24 5 Pose
OHD_TB2021_13 T21
native IFP available
 T21
selection_import_t21
 0.891 1.000 0.688 native_similarity final_rank_score -24.8313 -1.47344 15 8 Pose
OHD_TB2021_102 T02
native IFP available
 T02
selection_import_t02
 0.887 1.000 0.677 native_similarity final_rank_score -16.4556 -0.912512 20 2 Pose
OHD_TB2021_12 T07
native IFP available
 T07
selection_import_t07
 0.880 1.000 0.656 native_similarity final_rank_score -34.3019 -1.87501 14 9 Pose
OHD_TB2021_12 T06
native IFP available
 T06
selection_import_t06
 0.876 1.000 0.645 native_similarity final_rank_score -23.1567 -1.36389 19 7 Pose
OHD_TB2021_104 T13
native IFP available
 T13
selection_import_t13
 0.874 1.000 0.639 native_similarity final_rank_score -25.0157 -1.18698 22 6 Pose
OHD_TB2021_12 T08
native IFP available
 T08
selection_import_t08
 0.867 1.000 0.619 native_similarity final_rank_score -33.0958 -1.80264 13 9 Pose
OHD_TB2021_12 T21
native IFP available
 T21
selection_import_t21
 0.864 1.000 0.610 native_similarity final_rank_score -24.884 -1.47485 14 11 Pose
OHD_TB2021_1 T07
native IFP available
 T07
selection_import_t07
 0.863 1.000 0.608 native_similarity final_rank_score -25.5212 -1.3146 16 3 Pose
OHD_TB2021_105 T08
native IFP available
 T08
selection_import_t08
 0.863 1.000 0.608 native_similarity final_rank_score -32.9741 -1.40486 16 5 Pose
OHD_TB2021_12 T12
native IFP available
 T12
selection_import_t12
 0.859 1.000 0.598 native_similarity final_rank_score -26.8495 -1.59674 15 11 Pose
OHD_TB2021_104 T08
native IFP available
 T08
selection_import_t08
 0.858 1.000 0.596 native_similarity final_rank_score -30.2938 -1.4465 17 5 Pose
OHD_TB2021_102 T07
native IFP available
 T07
selection_import_t07
 0.847 1.000 0.562 native_similarity final_rank_score -22.1674 -1.09281 16 2 Pose
OHD_TB2021_17 T07
native IFP available
 T07
selection_import_t07
 0.846 1.000 0.559 native_similarity final_rank_score -31.0413 -1.61441 13 8 Pose
OHD_TB2021_16 T05
native IFP available
 T05
selection_import_t05
 0.845 1.000 0.558 native_similarity final_rank_score -30.9202 -1.4551 15 5 Pose
OHD_TB2021_16 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -15.7481 -0.974638 11 5 Pose
OHD_TB2021_103 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -15.9779 -0.711211 16 5 Pose
OHD_TC1_156 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -18.7988 -1.1427 11 6 Pose
OHD_TB2021_18 T14
native IFP available
 T14
selection_import_t14
 0.783 1.000 0.380 native_similarity final_rank_score -17.9353 -1.10391 11 6 Pose
OHD_TB2021_16 T14
native IFP available
 T14
selection_import_t14
 0.781 1.000 0.374 native_similarity final_rank_score -18.3592 -1.13327 12 6 Pose
OHD_TB2021_103 T02
native IFP available
 T02
selection_import_t02
 0.771 1.000 0.346 native_similarity final_rank_score -25.1363 -0.7715 16 5 Pose
OHD_TB2021_103 T01
native IFP available
 T01
selection_import_t01
 0.761 1.000 0.317 native_similarity final_rank_score -28.3186 -0.822027 15 4 Pose
OHD_TB2021_1 T14
native IFP available
 T14
selection_import_t14
 0.741 1.000 0.260 native_similarity final_rank_score -19.4822 -0.970894 10 5 Pose