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. 2020 May 5;60(6):2858–2875. doi: 10.1021/acs.jcim.0c00161

Table 6. Examples of CSMs for Which Their Targets Were Successfully Identified Despite Being Dissimilar from Any Reference Compound.

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a

Queries marked with a “∗” are macrocyclic compounds.

b

2D molecular similarity between the CSM query and the closest ligand recorded in the knowledge base (measured as Tanimoto coefficient based on Morgan2 fingerprints).

c

HDAC1, histone deacetylase 1; AChE, acetylcholinesterase; PGES, prostaglandin E synthase; HIV-1 protease, human immunodeficiency virus type 1 protease; F11, coagulation factor XI.