Reverse docking explorer

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6 compounds in matrix 17 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	T01	T02	T03	T08	T09	T10	T12	T13	T14	T15	T16	T17	T18	T19	T20	T21	T22
Z56911531	0.906	0.843	2				0.91							0.78
Z56911531	0.904	0.865	3	0.81														0.90	0.88
Z56911531	0.902	0.833	3		0.80					0.90			0.80
Z56911531	0.893	0.846	3			0.82		0.83	0.89
Z56911531	0.859	0.781	4								0.86	0.82			0.71		0.73
Z56911531	0.802	0.789	2													0.78				0.80

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.

Compound	Target	Experiment	Combined	Score part	IFP part	IFP mode	Metric	Dock score	Inter norm	Contacts	HB
Z56911531	T08 native IFP available	T08 selection_import_t08	0.906	1.000	0.733	native_similarity	final_rank_score	-31.7812	-1.44495	15	11	Pose
Z56911531	T20 native IFP available	T20 selection_import_t20	0.904	1.000	0.725	native_similarity	final_rank_score	-18.2955	-0.88905	10	6	Pose
Z56911531	T12 native IFP available	T12 selection_import_t12	0.902	1.000	0.721	native_similarity	final_rank_score	-18.7928	-1.1748	19	11	Pose
Z56911531	T10 native IFP available	T10 selection_import_t10	0.893	1.000	0.695	native_similarity	final_rank_score	-23.1072	-1.04218	15	9	Pose
Z56911531	T21 native IFP available	T21 selection_import_t21	0.884	1.000	0.669	native_similarity	final_rank_score	-20.1503	-1.1628	18	10	Pose
Z56911531	T13 native IFP available	T13 selection_import_t13	0.859	1.000	0.596	native_similarity	final_rank_score	-29.4642	-1.28704	15	8	Pose
Z56911531	T09 native IFP available	T09 selection_import_t09	0.830	1.000	0.514	native_similarity	final_rank_score	-30.8904	-1.23622	18	7	Pose
Z56911531	T14 native IFP available	T14 selection_import_t14	0.821	1.000	0.488	native_similarity	final_rank_score	-28.7087	-1.21136	10	9	Pose
Z56911531	T03 native IFP available	T03 selection_import_t03	0.815	1.000	0.472	native_similarity	final_rank_score	-30.6033	-1.25295	17	8	Pose
Z56911531	T01 native IFP available	T01 selection_import_t01	0.806	1.000	0.446	native_similarity	final_rank_score	-28.0434	-1.44427	18	6	Pose
Z56911531	T22 native IFP available	T22 selection_import_t22	0.802	1.000	0.434	native_similarity	final_rank_score	-33.0496	-1.53688	19	12	Pose
Z56911531	T15 native IFP available	T15 selection_import_t15	0.801	1.000	0.433	native_similarity	final_rank_score	-20.2108	-1.04038	12	7	Pose
Z56911531	T02 native IFP available	T02 selection_import_t02	0.796	1.000	0.416	native_similarity	final_rank_score	-28.2185	-1.32078	17	4	Pose
Z56911531	T16 native IFP available	T16 selection_import_t16	0.779	1.000	0.368	native_similarity	final_rank_score	-23.9617	-1.1221	15	9	Pose
Z56911531	T18 native IFP available	T18 selection_import_t18	0.777	1.000	0.362	native_similarity	final_rank_score	-21.5142	-0.9424	8	6	Pose
Z56911531	T19 native IFP available	T19 selection_import_t19	0.733	1.000	0.238	native_similarity	final_rank_score	-30.9174	-1.48722	19	5	Pose
Z56911531	T17 native IFP available	T17 selection_import_t17	0.710	1.000	0.173	native_similarity	final_rank_score	-22.4141	-1.02184	14	8	Pose