Reverse docking explorer

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4 compounds in matrix 15 best compound-target hits listed 15 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	T02	T07	T08	T09	T10	T11	T13	T14	T15	T17	T18	T19	T20	T21	T22
Z49620424	0.930	0.811	6				0.79						0.85	0.77	0.69	0.82	0.93
Z49620424	0.892	0.841	2					0.89			0.79
Z49620424	0.880	0.839	5	0.83	0.87	0.88						0.76						0.85
Z49620424	0.867	0.815	2						0.76	0.87

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
Z49620424	T21 native IFP available	T21 selection_import_t21	0.930	1.000	0.799	native_similarity	final_rank_score	-31.1369	-0.982394	15	11	Pose
Z49620424	T10 native IFP available	T10 selection_import_t10	0.892	1.000	0.691	native_similarity	final_rank_score	-22.5669	-0.924571	14	10	Pose
Z49620424	T08 native IFP available	T08 selection_import_t08	0.880	1.000	0.657	native_similarity	final_rank_score	-37.8164	-1.33625	16	6	Pose
Z49620424	T07 native IFP available	T07 selection_import_t07	0.875	1.000	0.643	native_similarity	final_rank_score	-39.8358	-1.37104	17	7	Pose
Z49620424	T13 native IFP available	T13 selection_import_t13	0.867	1.000	0.620	native_similarity	final_rank_score	-23.7428	-1.16406	21	7	Pose
Z49620424	T17 native IFP available	T17 selection_import_t17	0.852	1.000	0.576	native_similarity	final_rank_score	-20.2062	-0.984415	13	6	Pose
Z49620424	T22 native IFP available	T22 selection_import_t22	0.851	1.000	0.575	native_similarity	final_rank_score	-33.9762	-1.3476	22	10	Pose
Z49620424	T02 native IFP available	T02 selection_import_t02	0.832	1.000	0.519	native_similarity	final_rank_score	-27.7945	-0.983468	17	5	Pose
Z49620424	T20 native IFP available	T20 selection_import_t20	0.824	1.000	0.496	native_similarity	final_rank_score	-24.6134	-0.725098	11	5	Pose
Z49620424	T09 native IFP available	T09 selection_import_t09	0.795	1.000	0.413	native_similarity	final_rank_score	-29.5295	-1.01471	16	5	Pose
Z49620424	T14 native IFP available	T14 selection_import_t14	0.789	1.000	0.398	native_similarity	final_rank_score	-23.6184	-0.905999	11	5	Pose
Z49620424	T18 native IFP available	T18 selection_import_t18	0.774	1.000	0.353	native_similarity	final_rank_score	-18.7429	-0.852122	14	5	Pose
Z49620424	T11 native IFP available	T11 selection_import_t11	0.762	1.000	0.321	native_similarity	final_rank_score	-17.7989	-1.00647	18	7	Pose
Z49620424	T15 native IFP available	T15 selection_import_t15	0.756	1.000	0.302	native_similarity	final_rank_score	-22.4239	-0.903165	14	7	Pose
Z49620424	T19 native IFP available	T19 selection_import_t19	0.694	1.000	0.127	native_similarity	final_rank_score	-36.7236	-1.296	19	10	Pose