Docking results

Experiment

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1619 ligands default: one best pose per compound

#	Compound	Alt poses	Score ▲	Final rank	Inter norm	H-bonds	Contacts	Assessment ↕	GDS
1	Z56842660 T01	1 2 total	-27.467	0.9094	-1.0155	4	13	Reject	—
2	ulfkktlib_769 T01	0	-25.857	0.7544	-0.6951	2	18	Reject	—
3	ulfkktlib_978 T01	0	-25.131	0.7472	-1.1306	2	15	Weak	—
4	OSA_Lib_253 T01	0	-24.912	0.7675	-0.8460	1	17	Weak	—
5	OSA_Lib_228 T01	0	-24.352	0.8596	-0.7916	1	17	Weak	—
6	NMT-TY0558 T02	0	-24.046	0.2240	-1.1027	4	18	Weak	—
7	OHD_TB2020_11 T02	0	-25.051	0.9006	-0.7561	1	21	Weak	—
8	MK214 T02	0	-21.668	0.8463	-0.8704	2	18	Weak	—
9	KB_HAT_118 T02	2 3 total	-22.154	0.7990	-1.0850	4	17	Reject	—
10	Z57907181 T02	0	-21.351	1.0193	-0.7412	3	17	Reject	—
11	OSA_Lib_246 T03	0	-24.691	0.6971	-0.8509	0	21	Reject	—
12	Z57008911 T03	1 2 total	-22.641	0.1870	-1.1789	4	15	Weak	—
13	Z56821211 T03	1 2 total	-26.483	0.3307	-1.0816	3	16	Weak	—
14	OSA_Lib_14 T03	0	-23.463	0.9593	-0.7515	1	16	Weak	—
15	OHD_TC1_96 T03	0	-30.690	0.7445	-0.8596	2	18	Reject	—
16	OHD_Leishmania_162 T04	0	-25.851	-0.2402	-1.6884	5	12	Weak	—
17	ulfkktlib_1515 T04	0	-27.914	0.4460	-1.0852	2	12	Reject	—
18	ulfkktlib_339 T04	0	-26.464	-0.2749	-1.2398	11	12	Reject	—
19	KB_chagas_121 T04	0	-22.732	-0.1707	-1.0827	0	10	Weak	—
20	NMT-TY0623 T04	0	-22.959	0.3085	-0.8920	1	16	Weak	—
21	OHD_TB2020_60 T05	0	-27.331	0.3482	-1.2658	8	13	Weak	—
22	OHD_MV-42 T05	1 2 total	-27.926	0.4102	-1.0403	8	11	Reject	—
23	NMT-TY0778 T05	0	-25.813	0.6102	-1.5019	7	15	Reject	—
24	KB_chagas_19 T05	0	-26.856	0.9001	-1.7037	6	14	Weak	—
25	OHD_TC1_156 T05	2 3 total	-27.366	-0.2188	-1.4037	5	14	Promising	—
26	Z21500835 T06	0	-23.984	0.3699	-0.8698	0	20	Reject	—
27	TC46 T06	0	-25.231	-0.1131	-1.0006	2	17	Reject	—
28	GemmaOHDUnisi_18 T06	0	-22.422	0.2801	-0.9180	4	18	Reject	—
29	Z46055241 T06	0	-15.450	0.4279	-0.9130	3	18	Reject	—
30	Z363947412 T06	0	-21.577	0.4707	-0.9171	0	19	Weak	—
31	NMT-TY0822 T07	0	-29.074	1.0228	-1.6322	10	13	Weak	—
32	Z28173957 T07	0	-25.584	0.8470	-1.1452	3	17	Reject	—
33	Z49613256 T07	0	-32.490	0.0679	-1.3712	6	16	Reject	—
34	OHD_TC2_11 T07	0	-26.667	-0.1644	-1.4299	4	15	Weak	—
35	Z57199209 T07	1 2 total	-28.882	-0.3558	-1.6749	6	14	Weak	—
36	NMT-TY0950 T08	0	-30.387	0.5896	-1.1362	8	14	Reject	—
37	OHD_TB2022_42 T08	1 2 total	-33.831	-0.0377	-1.6180	6	17	Weak	—
38	OHD_TB2022_21 T08	0	-33.425	0.9442	-1.1468	7	20	Weak	—
39	ulfkktlib_1401 T08	0	-28.094	0.5848	-1.0002	6	17	Weak	—
40	Z1521553597 T08	0	-33.163	0.5906	-1.0922	6	11	Reject	—
41	ulfkktlib_976 T09	0	-25.097	0.1924	-1.1506	1	17	Weak	—
42	Z16042352 T09	0	-24.465	0.3361	-1.1183	5	16	Weak	—
43	OHD_Leishmania_350 T09	0	-26.405	0.0260	-0.9105	1	20	Weak	—
44	Z56773052 T09	0	-16.180	0.6857	-0.9122	4	20	Weak	—
45	OHD_MV-37 T09	0	-23.860	0.9498	-0.9437	5	13	Reject	—
46	ulfkktlib_1295 T10	0	-19.399	0.8122	-1.4231	11	17	Promising	—
47	Z19703650 T10	0	-23.733	0.9517	-1.3898	13	14	Weak	—
48	Z56932065 T10	0	-21.630	0.1093	-1.0296	11	14	Weak	—
49	Z28179969 T10	0	-34.302	0.9688	-1.1237	9	15	Weak	—
50	Z57201291 T10	0	-23.395	0.9616	-2.1098	13	16	Promising	—
51	ulfkktlib_1636 T11	0	-23.439	0.8525	-0.7160	1	18	Weak	—
52	Z218897634 T11	0	-21.071	0.9317	-0.7400	2	13	Reject	—
53	Z46063496 T11	0	-14.133	0.7786	-0.7777	3	13	Weak	—
54	OSA_Lib_303 T11	0	-22.185	0.7604	-0.8127	1	17	Weak	—
55	Z19455970 T11	0	-21.780	0.8113	-0.8832	4	19	Weak	—
56	Z45290023 T12	0	-29.878	0.7977	-1.2570	11	15	Reject	—
57	ulfkktlib_901 T12	0	-28.564	0.9928	-1.3321	8	18	Weak	—
58	ulfkktlib_902 T12	0	-26.148	0.9398	-1.1136	6	16	Weak	—
59	OHD_TbNat_103 T12	0	-26.183	0.9555	-1.3367	7	19	Weak	—
60	Z1508915075 T12	0	-18.472	0.9938	-1.7963	8	15	Weak	—
61	ulfkktlib_1088 T13	0	-26.970	-0.3812	-2.5139	10	13	Promising	—
62	ulfkktlib_1087 T13	1 2 total	-26.254	0.3717	-1.6666	10	15	Reject	—
63	Z56850314 T13	0	-28.583	0.9584	-1.1650	8	21	Reject	—
64	Z44297123 T13	0	-26.945	0.8416	-1.4518	7	17	Weak	—
65	ulfkktlib_1090 T13	0	-26.462	0.8796	-1.7939	9	20	Weak	—
66	Z382721012 T14	0	-21.359	0.7772	-1.9582	8	9	Weak	—
67	Z19652710 T14	1 2 total	-21.111	0.0775	-1.0985	5	11	Promising	—
68	OHD_TB2021_1 T14	0	-19.482	0.8922	-0.9709	5	10	Reject	—
69	OHD_ACDS_44 T14	0	-21.945	0.5255	-0.8016	5	13	Weak	—
70	OHD_ACDS_34 T14	0	-20.510	0.8208	-0.7337	3	11	Weak	—
71	OHD_TC1_87 T15	0	-20.241	0.4832	-0.7418	4	20	Weak	—
72	OSA_Lib_279 T15	0	-21.220	0.9612	-0.7054	0	18	Reject	—
73	Z1820095916 T15	1 2 total	-26.012	0.9564	-0.7640	1	14	Reject	—
74	TC397 T15	1 2 total	-24.718	0.7240	-0.8654	3	15	Weak	—
75	GemmaOHDUnisi_34 T15	0	-23.051	0.8463	-0.9039	1	16	Weak	—
76	OHD_TC1_11 T16	0	-23.160	0.9895	-0.8322	2	17	Weak	—
77	OSA_Lib_254 T16	0	-21.700	0.9934	-0.6714	0	18	Weak	—
78	OHD_ACDS_46 T16	1 2 total	-22.475	0.7366	-0.7223	0	16	Weak	—
79	OHD_Leishmania_350 T16	2 3 total	-24.432	0.4305	-0.8425	4	15	Weak	—
80	OHD_Leishmania_78 T16	0	-22.637	0.9746	-0.8623	2	13	Weak	—
81	Z25066100 T17	0	-17.291	0.7245	-0.7142	1	19	Weak	—
82	OHD_TC2_35 T17	0	-23.428	1.0018	-0.7933	2	16	Reject	—
83	Z56960380 T17	0	-24.244	0.7611	-0.9116	6	15	Reject	—
84	Z14345629 T17	0	-25.494	0.8883	-0.7107	3	17	Weak	—
85	ulfkktlib_1191 T17	0	-22.288	-1.2723	-2.8081	10	13	Weak	—
86	Z56796236 T18	0	-18.837	0.5974	-0.8424	3	13	Weak	—
87	Z56845221 T18	0	-22.021	0.6104	-1.1715	5	13	Promising	—
88	OSA_Lib_136 T18	0	-19.282	0.9994	-0.6328	2	13	Weak	—
89	TC64 T18	0	-21.228	0.7300	-0.6695	2	15	Weak	—
90	Z19160931 T18	0	-25.320	0.4700	-0.8898	5	16	Weak	—
91	Z27787239 T19	0	-30.771	0.7893	-1.1168	3	22	Weak	—
92	Z49559949 T19	0	-33.810	0.7482	-1.1943	4	19	Weak	—
93	OHD_TB2021_75 T19	2 3 total	-31.723	0.2926	-1.1147	3	20	Weak	—
94	Z56902329 T19	0	-33.210	0.1021	-1.2675	7	13	Reject	—
95	Z45612920 T19	0	-26.181	0.4242	-1.1173	3	21	Weak	—
96	Z241739672 T20	0	-18.662	0.9916	-0.7612	4	7	Weak	—
97	Z55699642 T20	0	-18.000	0.6614	-0.8293	4	11	Weak	—
98	OHD_TC1_157 T20	2 3 total	-15.748	0.6118	-0.9746	5	11	Weak	—
99	OHD_TbNat_153 T20	1 2 total	-19.809	0.9024	-0.5711	6	11	Weak	—
100	OHD_TbNat_123 T21	0	-24.209	0.5931	-0.8055	5	16	Weak	—
101	TC218 T21	1 2 total	-27.717	0.1530	-1.0204	5	15	Weak	—
102	Z2298067197 T21	0	-22.583	0.7254	-1.6455	11	17	Reject	—
103	Z1198149433 T21	0	-24.470	0.5625	-2.1004	9	12	Promising	—
104	Z1521553721 T21	0	-24.793	0.3582	-1.1459	6	14	Weak	—
105	ulfkktlib_186 T22	0	-27.434	0.4453	-1.0864	9	26	Reject	—
106	OSA_Lib_26 T22	0	-29.308	0.8268	-0.9676	5	18	Weak	—
107	OSA_Lib_68 T22	0	-29.502	1.0097	-1.0091	5	19	Reject	—

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