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Table 2 Comparision of the number of molecules failing Lipinski's "rule of five" (Ro5) in clustered and randomly selected datasets.

From: Structural diversity of biologically interesting datasets: a scaffold analysis approach

Dataset Total no. of molecules (in clustered dataset) % of molecules failing Ro5 in clustered datasets % of molecules failing Ro5 in randomly selected subset
Drugs 3788 25.7 23.0
Metabolites 6124 68.0 20.0*
Toxics 2166 26.5 21.5
NPs 61972 16.2 15.0
Leads 67983 19.8 19.5
NCI 161336 19.5 15.5
ChEMBL 379827 36.4 36.0
  1. *Metabolite dataset excluding lipids and large molecules (details in the Methods section)