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. 2022 Feb 14;13:862. doi: 10.1038/s41467-022-28494-3

Table 2.

Case study for drug discovery.

Property query	Substances retrieval result
Anti-inflammatory	Effective: Elocalcitol^a ⁵³, Fluocinolone, Fluocinonide, and Marinobufagenin^a ⁵⁴
	Unclear: Eribulin mesylate, U46619, Cholesteryl linoleate, Hallactone B, Leukotriene A4, and Npvvhffknivtprtppps
Antineoplastic	Effective: Rebeccamycin^a ⁵⁵, Idarubicin, Eribulin mesylate, Piroxantrone, and XC-302 free base
	Unclear: Trimethoprim, Cyclomontanin C, Hexamidin, Fosinopril, and Dabigatran
Antioxidant	Effective: Purpurin^a ⁵⁶, Aromadendrin, Amburoside A, Dioxinodehydroeckol^a ⁵⁷, and hematein^a ⁵⁸
	Unclear: Capensinidin, 2′-Hydroxygenistein, Hydramacrophyllol A, 23566-96-3, and Olivomycin
Herbicide	Effective: Guanabenz^a ⁵⁹, 17254-80-7, Bentazone, and Triclopyr
	Unclear: Diflubenzuron, Fenhexamid, 1-Azakenpaullone, Pteroic acid, and Bromhexine, C5H11ClHgN2O2
Dye	Effective: Azocarmine G, Acid roseine, Acid green 3, Basic violet 14, Evans blue, Ponceau S, CHEBI:52122^a ⁶⁰, Azure A, and Mercurochrome
	Unclear: Acid Green 50 parent
Anti-depressant	Effective: Benzphetamine, Benzylpiperazine^a ⁶¹, Norpramin
	Unclear: Dimethylaniline, 2627-86-3, Reduced Pyocyanine, 1672-76-0, 261789-00-8, Dadpm, and D extroamphetamine

Effective substances are proved with clear documentation.

^aRepresents newly-discovered about which we list references for details.