ArticleCombinatorial chemistry & high throughput screening2015
RepurposeVS: A Drug Repurposing-Focused Computational Method for Accurate Drug-Target Signature Predictions.
Article in Combinatorial chemistry & high throughput screening, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 21 citations in OpenAlex.
- Uncovering the Tumorigenic Blueprint of PFOS and PFOA Through Multi-Organ Transcriptomic Analysis of Biomarkers, Mechanisms, and Therapeutic Targets.Current issues in molecular biology · 2025Article
- Computational drug discovery approaches identify mebendazole as a candidate treatment for autosomal dominant polycystic kidney disease.Frontiers in pharmacology · 2024Article
- ES-Screen: A Novel Electrostatics-Driven Method for Drug Discovery Virtual Screening.International journal of molecular sciences · 2022Article
- A novel chemo-phenotypic method identifies mixtures of salpn, vitamin D3, and pesticides involved in the development of colorectal and pancreatic cancer.Ecotoxicology and environmental safety · 2022Article
- Article
- Drug repurposing: a promising tool to accelerate the drug discovery process.Drug discovery today · 2019Review
- Mebendazole as a Candidate for Drug Repurposing in Oncology: An Extensive Review of Current Literature.Cancers · 2019Review
- Mebendazole-induced M1 polarisation of THP-1 macrophages may involve DYRK1B inhibition.BMC research notes · 2019Article
- Repurposing Mebendazole as a Replacement for Vincristine for the Treatment of Brain Tumors.Molecular medicine (Cambridge, Mass.) · 2017Article
- The repurposed anthelmintic mebendazole in combination with trametinib suppresses refractory NRASQ61K melanoma.Oncotarget · 2017Article
- The purpose of repurposing.Oncotarget · 2017Article
- 1001 Ways to run AutoDock Vina for virtual screening.Journal of computer-aided molecular design · 2016Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
We describe here RepurposeVS for the reliable prediction of drug-target signatures using X-ray protein crystal structures. RepurposeVS is a virtual screening method that incorporates docking, drug-centric and protein-centric 2D/3D fingerprints with a rigorous mathematical normalization procedure to account for the variability in units and provide high-resolution contextual information for drug-target binding. Validity was confirmed by the following: (1) providing the greatest enrichment of known drug binders for multiple protein targets in virtual screening experiments, (2) determining that similarly shaped protein target pockets are predicted to bind drugs of similar 3D shapes when RepurposeVS is applied to 2,335 human protein targets, and (3) determining true biological associations in vitro for mebendazole (MBZ) across many predicted kinase targets for potential cancer repurposing. Since RepurposeVS is a drug repurposing-focused method, benchmarking was conducted on a set of 3,671 FDA approved and experimental drugs rather than the Database of Useful Decoys (DUDE) so as to streamline downstream repurposing experiments. We further apply RepurposeVS to explore the overall potential drug repurposing space for currently approved drugs. RepurposeVS is not computationally intensive and increases performance accuracy, thus serving as an efficient and powerful in silico tool to predict drug-target associations in drug repurposing.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.