Prediction of Drug Indications Based on Chemical Interactions and Chemical Similarities

Table 8

8 instances to illuminate accurate prediction of new indications in validation test dataset.

Name	ID	1st order prediction	2nd order prediction	Original indication	New indication
Rapamycin	CID005284616	Antineoplastic^a	Antiinflammatory^c	Immunosuppressant (acted as mTOR inhibitor) [67]	Colorectal cancer, lymphoma, leukemia [68, 69]
Zoledronic	CID000068740	Antineoplastic^a	Antiinflammatory^c	Antibone resorption (acted as osteoclast inhibitor) [70]	Multiple myeloma, Prostate cancer, breast cancer [71, 72]
Wortmannin	CID000312145	Antidiabetic^b	Antineoplastic^a	Antifungal [25]	Leukemia [73]
Galantamine	CID000009651	Anti-Alzheimer’s disease^a	Antihypertensive^c	Polio (acted as acetylcholinesterase inhibitor) [1]	Alzheimer’s disease [1]
Ropinirole	CID000005095	Antipsychotic^c	Antiparkinsonian^a	Antihypertension (acted as dopamine-2 agonist) [1]	Parkinson’s disease [1]
Zidovudine	CID000035370	Antiviral^b	Antineoplastic^a	Anticancer [1]	Anti-HIV [1]
Allopurinol	CID000002094	Uricosuric^a	Antineoplastic^b	Tumor lysis syndrome [74]	Gout [75]
Colesevelam	CID000160051	Antihypolipidemic^b	Antidiabetic^a	Antihyperlipidemia [64]	Type 2 diabetes mellitus [65, 66]

a: correctly predicted in new indications;
b: correctly predicted in original indications;
c: incorrectly predicted in original indications.