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Table 2 COVID-19 case: Five clusters of enriched Maximum Common Substructures which were retrieved from DrugBank and the CAS data set

From: A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19

Cluster number Maximum Common Substructure SMARTS String # Hits Targets
1 [#6](:[#7]:[#6]:[#7]-,:[#6]-,:[#6]-[#6]-[#6]):[#6] 53 PPIA_HUMAN
[#6](-,:[#6]-,:[#6]-[#6]-[#6] = [#6]-[#6])-,:[#6]-,:[#6] 5 PPIA_HUMAN
[#6]:,-[#6]-,:[#7]-,:[#6]:,-[#6]:,-[#6]:,-[#6]:[#6]:[#6] 1 PPIA_HUMAN
2 [#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7]:2-[#6]1-[#8]-[#6]-[#6]-[#6]-1 36 R1AB_SARS2
[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7]:[#6]:2 11 PPIA_HUMAN
[#6]1:[#7]:[#6]:[#7](-[#6]2-[#8]-[#6]-[#6]-[#6]-2):[#7]:1 3 PPIA_HUMAN
[#6]1:[#7]:[#6]:[#7]:[#6](:[#6]:1):[#7](:[#6])-[#6]1-[#8]-[#6]-[#6]-[#6]-1 2 PPIA_HUMAN
[#6]1(-[#6]2:[#6]:[#6]:[#6]3:[#6]:[#7]:[#6]:[#7]:[#7]:2:3)-[#8]-[#6]-[#6]-[#6]-1 1 R1AB_SARS2
3 [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1 8 R1AB_SARS2
[#6]-:[#6]-:[#6](-[#6](= [#8])-[#7]-[#6](:-[#6]:-[#6]):-[#6]:-[#6])-:[#6]-:[#6] 4 R1AB_SARS2
[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2 3 R1AB_SARS2
[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1 3 PPIA_HUMAN
[#6](-[#6]-[#6]1-[#6]-[#6]-[#7]-[#6]-1 = [#8])-[#7]-[#6](= [#8])-[#6] 2 R1A_SARS, R1AB_SARS
[#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 [#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
[#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
[#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 [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-2)-[#6]-3 3 PPIA_HUMAN
  1. The structural fragment, SMARTS string, the number of identified hits, and the protein target(s) for which these hits have been found, are given