Advanced bioinformatics rapidly identifies existing therapeutics for patients with coronavirus disease-2019 (COVID-19)

Table 1 Top ranked fluency hits for binding to ACE2, ranked by pBind in model a

Name	pBind_a_rank	pBind_a	pBind_b_rank	pBind_b	pBind_a_ACE2-pBind_a_ACE	pBind_b_ACE2-pBind_b_ACE
Brigatinib	1	8.46	978	6.44	3.99	− 0.33
Tirofiban Hydrochloride	2	8.43	123	8.27	0.64	1.17
Aleuritic Acid	3	8.06	1129	6.25	0.28	− 0.06
Enalaprilat dihydrate	4	7.90	77	8.42	0.02	0.48
Ceritinib	5	7.88	1183	6.19	3.43	0.48
Monopril	6	7.84	233	7.98	0.04	0.56
Trandolapril	7	7.73	113	8.30	− 0.03	0.54
Lisinopril	8	7.72	172	8.15	− 0.29	− 0.02
Benazepril	9	7.61	653	6.89	0.81	− 0.56
Nateglinide	10	7.59	274	7.86	0.67	2.30
Captopril	11	7.54	253	7.91	0.05	0.31
Temocapril HCl	12	7.51	661	6.88	0.61	− 0.35
Benazepril hydrochloride	13	7.51	667	6.87	0.77	− 0.56
LCZ696	14	7.22	944	6.47	0.75	0.88
Fosamprenavir calcium salt	15	7.16	1443	5.95	− 0.30	− 0.02
Thioctic acid	16	6.90	772	6.70	0.96	1.02
Zofenopril calcium	17	6.90	974	6.45	0.76	0.09
Ramipril	18	6.85	155	8.20	− 0.45	0.21
Moexipril HCl	19	6.83	1360	6.02	− 0.04	− 1.12
Perindopril Erbumine	20	6.80	190	8.10	− 0.73	0.47
Edetate Trisodium	21	6.72	1191	6.18	− 0.13	− 0.09
Enalapril maleate	22	6.72	1313	6.07	− 0.38	− 0.58
Valbenazine tosylate	23	6.66	416	7.45	− 0.28	0.36
Glutathione	24	6.65	252	7.91	1.46	0.21
Icotinib	25	6.64	928	6.49	2.22	− 0.30

For each version of fluency run (models a and b), the predicted binding and rank is reported. A higher “pBind” signifies a higher binding affinity. The difference in pBind between ACE2 and ACE is reported in the last two columns, with larger values reflecting increased predicted binding specificity for ACE2 over ACE

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