Research Article
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 | Antineoplastica | Antiinflammatoryc | Immunosuppressant (acted as mTOR inhibitor) [67] | Colorectal cancer, lymphoma, leukemia [68, 69] | Zoledronic | CID000068740 | Antineoplastica | Antiinflammatoryc | Antibone resorption (acted as osteoclast inhibitor) [70] | Multiple myeloma, Prostate cancer, breast cancer [71, 72] | Wortmannin | CID000312145 | Antidiabeticb | Antineoplastica | Antifungal [25] | Leukemia [73] | Galantamine | CID000009651 | Anti-Alzheimer’s diseasea | Antihypertensivec | Polio (acted as acetylcholinesterase inhibitor) [1] | Alzheimer’s disease [1] | Ropinirole | CID000005095 | Antipsychoticc | Antiparkinsoniana | Antihypertension (acted as dopamine-2 agonist) [1] | Parkinson’s disease [1] | Zidovudine | CID000035370 | Antiviralb | Antineoplastica | Anticancer [1] | Anti-HIV [1] | Allopurinol | CID000002094 | Uricosurica | Antineoplasticb | Tumor lysis syndrome [74] | Gout [75] | Colesevelam | CID000160051 | Antihypolipidemicb | Antidiabetica | Antihyperlipidemia [64] | Type 2 diabetes mellitus [65, 66] |
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a: correctly predicted in new indications; b: correctly predicted in original indications; c: incorrectly predicted in original indications.
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