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Table 1 Runtime performance of substructure and similarity search on 12th Gen Intel(R) Core(TM) i7-12700 H with 2.70 GHz and 20 cores and 32GB RAM running Windows 11

From: VSFlow: an open-source ligand-based virtual screening tool

 

pdb database

ChEMBL database

cores

Substructure

1 s

162 s

1

 

0.8 s

89 s

6

Similarity

1 s

157 s

1

 

0.75 s

77 s

6

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Journal of Cheminformatics

ISSN: 1758-2946

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