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. 2020 Nov 25;12:71. doi: 10.1186/s13321-020-00474-z

Table 2.

COVID-19 case: Five clusters of enriched Maximum Common Substructures which were retrieved from DrugBank and the CAS data set

Cluster number Maximum Common Substructure SMARTS String # Hits Targets
1 graphic file with name 13321_2020_474_Figa_HTML.gif [#6](:[#7]:[#6]:[#7]-,:[#6]-,:[#6]-[#6]-[#6]):[#6] 53 PPIA_HUMAN
graphic file with name 13321_2020_474_Figb_HTML.gif [#6](-,:[#6]-,:[#6]-[#6]-[#6] = [#6]-[#6])-,:[#6]-,:[#6] 5 PPIA_HUMAN
graphic file with name 13321_2020_474_Figc_HTML.gif [#6]:,-[#6]-,:[#7]-,:[#6]:,-[#6]:,-[#6]:,-[#6]:[#6]:[#6] 1 PPIA_HUMAN
2 graphic file with name 13321_2020_474_Figd_HTML.gif [#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7]:2-[#6]1-[#8]-[#6]-[#6]-[#6]-1 36 R1AB_SARS2
graphic file with name 13321_2020_474_Fige_HTML.gif [#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7]:[#6]:2 11 PPIA_HUMAN
graphic file with name 13321_2020_474_Figf_HTML.gif [#6]1:[#7]:[#6]:[#7](-[#6]2-[#8]-[#6]-[#6]-[#6]-2):[#7]:1 3 PPIA_HUMAN
graphic file with name 13321_2020_474_Figg_HTML.gif [#6]1:[#7]:[#6]:[#7]:[#6](:[#6]:1):[#7](:[#6])-[#6]1-[#8]-[#6]-[#6]-[#6]-1 2 PPIA_HUMAN
graphic file with name 13321_2020_474_Figh_HTML.gif [#6]1(-[#6]2:[#6]:[#6]:[#6]3:[#6]:[#7]:[#6]:[#7]:[#7]:2:3)-[#8]-[#6]-[#6]-[#6]-1 1 R1AB_SARS2
3 graphic file with name 13321_2020_474_Figi_HTML.gif [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1 8 R1AB_SARS2
graphic file with name 13321_2020_474_Figj_HTML.gif [#6]-:[#6]-:[#6](-[#6](= [#8])-[#7]-[#6](:-[#6]:-[#6]):-[#6]:-[#6])-:[#6]-:[#6] 4 R1AB_SARS2
graphic file with name 13321_2020_474_Figk_HTML.gif [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2 3 R1AB_SARS2
graphic file with name 13321_2020_474_Figl_HTML.gif [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1 3 PPIA_HUMAN
graphic file with name 13321_2020_474_Figm_HTML.gif [#6](-[#6]-[#6]1-[#6]-[#6]-[#7]-[#6]-1 = [#8])-[#7]-[#6](= [#8])-[#6] 2 R1A_SARS, R1AB_SARS
graphic file with name 13321_2020_474_Fign_HTML.gif [#6](-[#6]-[#6]1-[#6]-[#6]-[#7]-[#6]-1 = [#8])-[#7]-[#6](= [#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 2 R1A_SARS, R1AB_SARS
4 graphic file with name 13321_2020_474_Figo_HTML.gif [#6](-[#7]-[#6](= [#8])-[#6]1-[#6](-[#6]-[#6]-[#7]-1-[#6](= [#8])-[#6]-[#7]-[#6] = [#8])-[#6])-[#6]-[#6](= [#8])-[#7]-[#6]1-[#6]-[#6]-1 1 R1AB_SARS2
graphic file with name 13321_2020_474_Figp_HTML.gif [#6](-[#7]-[#6](= [#8])-[#6]1-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#7]-1)-[#6]-[#6](= [#8])-[#7]-[#6]1-[#6]-[#6]-1 1 R1AB_SARS2
graphic file with name 13321_2020_474_Figq_HTML.gif [#7]1-[#6]-[#6]2-[#6](-[#6]-1-[#6](= [#8])-[#7]-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-1)-[#6]-2 1 R1AB_SARS2
5 graphic file with name 13321_2020_474_Figr_HTML.gif [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-2)-[#6]-3 3 PPIA_HUMAN

The structural fragment, SMARTS string, the number of identified hits, and the protein target(s) for which these hits have been found, are given