ArticleScientific reports2016
DPDR-CPI, a server that predicts Drug Positioning and Drug Repositioning via Chemical-Protein Interactome.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- A Deep Subgrouping Framework for Precision Drug Repurposing via Emulating Clinical Trials on Real-world Patient Data.KDD : proceedings. International Conference on Knowledge Discovery & Data Mining · 2025Article
- Clinical connectivity map for drug repurposing: using laboratory results to bridge drugs and diseases.BMC medical informatics and decision making · 2021Article
- Recent Advances in In Silico Target Fishing.Molecules (Basel, Switzerland) · 2021Review
- Artificial intelligence to deep learning: machine intelligence approach for drug discovery.Molecular diversity · 2021Review
- A deep learning framework for drug repurposing via emulating clinical trials on real-world patient data.Nature machine intelligence · 2021Article
- Uncovering the Pharmacological Mechanism of Stemazole in the Treatment of Neurodegenerative Diseases Based on a Network Pharmacology Approach.International journal of molecular sciences · 2020Article
- Deciphering the Key Pharmacological Pathways and Targets of Yisui Qinghuang Powder That Acts on Myelodysplastic Syndromes Using a Network Pharmacology-Based Strategy.Evidence-based complementary and alternative medicine : eCAM · 2020Article
- Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches.Biotechnology and bioprocess engineering : BBE · 2020Review
- Molecular Docking: Shifting Paradigms in Drug Discovery.International journal of molecular sciences · 2019Review
- Online structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets.Oncotarget · 2018Article
- DPubChem: a web tool for QSAR modeling and high-throughput virtual screening.Scientific reports · 2018Article
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Authors and funding
12 authors.
Funding
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Abstract
The cost of developing a new drug has increased sharply over the past years. To ensure a reasonable return-on-investment, it is useful for drug discovery researchers in both industry and academia to identify all the possible indications for early pipeline molecules. For the first time, we propose the term computational "drug candidate positioning" or "drug positioning", to describe the above process. It is distinct from drug repositioning, which identifies new uses for existing drugs and maximizes their value. Since many therapeutic effects are mediated by unexpected drug-protein interactions, it is reasonable to analyze the chemical-protein interactome (CPI) profiles to predict indications. Here we introduce the server DPDR-CPI, which can make real-time predictions based only on the structure of the small molecule. When a user submits a molecule, the server will dock it across 611 human proteins, generating a CPI profile of features that can be used for predictions. It can suggest the likelihood of relevance of the input molecule towards ~1,000 human diseases with top predictions listed. DPDR-CPI achieved an overall AUROC of 0.78 during 10-fold cross-validations and AUROC of 0.76 for the independent validation. The server is freely accessible via http://cpi.bio-x.cn/dpdr/.
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