Table 1. SMILES and identification number of the 59 tested fragments and corresponding predicted binding.

The predicted pose for each fragment can be found at https://github.com/Gervasiolab/Gervasio-Protein-Dynamics/tree/master/nsp1/virtual_screening (Gervasiolab, 2022;copy archived at swh:1:rev:936e929db11aff39faed53e5fbe6f902f1456a6d). The above reported crystal hit (lig_1427) is highlighted in bold.

Identification Number	SMILES	Predicted pocket(s)
lig_30	C9H7NO2	3, 4
lig_83	C12H13NO2	1, 3, 4
lig_113	C12H13ClF3NO	1, 3, 4
lig_168	C13H10O3	1, 3, 4
lig_171	C11H10O3	1, 4
lig_194	C8H6F2O3	1, 3, 4
lig_212	C11H12O2	1, 3, 4
lig_243	C14H17NO2S	1
lig_262	C15H16N2O	1, 3, 4
lig_286	C13H13NO2S	1, 3, 4
lig_329	C9H8F3NOS	3, 4
lig_335	C13H11NO2S	1, 3
lig_349	C11H9NO2	1, 4
lig_355	C13H13NO2S	4
lig_369	C11H12O2	1, 3, 4
lig_377	C12H10O2S	1, 4
lig_394	C16H13NO2	1, 3, 4
lig_400	C14H12O2	1, 3, 4
lig_422	C14H9NO2	1, 3, 4
lig_490	C8H5NO2S2	1, 4
lig_502	C12H10O3	1, 3, 4
lig_507	C12H12N2O	1, 4
lig_552	C12H15NO2	1, 3, 4
lig_570	C12H9NO2	1, 4
lig_575	C10H8O3	1, 4
lig_579	C12H9NO2	1, 3, 4
lig_685	C14H12O3	1, 3, 4
lig_706	C12H14N2O	1, 4
lig_752	C9H7ClFN3S2	1, 3, 4
lig_783	C12H11FO2	1, 3, 4
lig_806	C14H13NO2	1, 3
lig_812	C13H11ClN2O	1
lig_864	C15H12O3S	1, 3, 4
lig_892	C7H6N2OS	1, 3
lig_897	C8H6FNO2S	1, 3, 4
lig_907	C10H11NOS2	1, 4
lig_910	C10H6F3NOS	1, 3, 4
lig_924	C14H12O3S2	1
lig_1009	C11H10ClNO2	1, 4
lig_1037	C10H7ClO2S	1, 4
lig_1054	C12H13NO2	1, 3, 4
lig_1057	C12H16N2O	1, 3, 4
lig_1064	C13H12O2	1, 3, 4
lig_1149	C11H10F3NO	1, 3, 4
lig_1157	C13H13NO2	1, 3, 4
lig_1195	C11H10N2O	1, 3, 4
lig_1209	C9H6F3N3S2	1, 3, 4
lig_1216	C12H11F2NO2	1, 3, 4
lig_1220	C11H12O2S	3, 4
lig_1223	C8H9ClN2OS	1, 3
lig_1228	C15H13FN2OS	1, 3, 4
lig_1281	C9H7F3O3	1, 3, 4
lig_1310	C12H13NO2	1, 4
lig_1315	C13H11F3O2	1, 3, 4
lig_1381	C9H6F3NO	3, 4
lig_1382	C12H8F3NO2S	1, 3, 4
lig_1410	C9H11NO	3, 4
lig_1427	C11H13NO	1, 4
lig_1428	C11H11NO2	1, 4