Table 4.

Drug leads identified in FDA-approved and Traditional Chinese Medicine database.

Reference ligand	RCSB-linked protein/gene	Drug candidates FDA (disease treated)	TCM candidates	Tanimoto score (FDA), (TCM)
(2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE	CTNNB1	No candidates found	No candidates found	<50%
5′-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE	PLCG2	Fludarabine (lung cancer), inosine (multiple sclerosis), ganciclovir (HIV), didanosine (HIV), entecovir (HepB, HIV)	[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2-phenoxyethyl)piperazin-1-yl]-methanone	(60%, 59%, 56%, 53%, 51%), (55%)
CYTOSINE ARABINOSE-5′-PHOSPHATE	UBB	Cytarabine (cancer), fludarabine (cancer), azacitidine(myelodysplastic syndrome), gemcitabine (cancer), lamivudine (HIV)	No candidates found	(80%, 73%, 72%, 69%, 63%)
d-MYO-INOSITOL-1,4,5,6-TETRAKISPHOSPHATE	HDAC3	No candidates	Mallotophillipen-D, quercetin, diosmetin	(NA), (77%, 77%, 77%)

Abbreviations: TCM, Traditional Chinese Medicine.