ArticleMolecular pharmaceutics2015
Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models.
Article in Molecular pharmaceutics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 36 citations in OpenAlex.
- MONSTROUS: a web-based chemical-transporter interaction profiler.Frontiers in pharmacology · 2025Article
- Using Jupyter Notebooks for re-training machine learning models.Journal of cheminformatics · 2022Article
- Influence of Tyrosine Kinase Inhibition on Organic Anion Transporting Polypeptide 1B3-Mediated Uptake.Molecular pharmacology · 2022Article
- Interaction of Antifungal Drugs with CYP3A- and OATP1B-Mediated Venetoclax Elimination.Pharmaceutics · 2022Article
- Regulation of OATP1B1 Function by Tyrosine Kinase-mediated Phosphorylation.Clinical cancer research : an official journal of the American Association for Cancer Research · 2021Article
- Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides.Journal of chemical information and modeling · 2021Article
- Role of OATP1B1 and OATP1B3 in Drug-Drug Interactions Mediated by Tyrosine Kinase Inhibitors.Pharmaceutics · 2020Review
- Prediction of Drug-Induced Hyperbilirubinemia by In Vitro Testing.Pharmaceutics · 2020Review
- Sorafenib Population Pharmacokinetics and Skin Toxicities in Children and Adolescents with Refractory/Relapsed Leukemia or Solid Tumor Malignancies.Clinical cancer research : an official journal of the American Association for Cancer Research · 2019Article
- Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides.Journal of chemical information and modeling · 2019Article
- Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data Science.Computational and structural biotechnology journal · 2019Review
- Vienna LiverTox Workspace-A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies.Frontiers in chemistry · 2019Article
- Glycyrrhizin has a high likelihood to be a victim of drug-drug interactions mediated by hepatic organic anion-transporting polypeptide 1B1/1B3.British journal of pharmacology · 2018Article
- Comparing the performance of meta-classifiers-a case study on selected imbalanced data sets relevant for prediction of liver toxicity.Journal of computer-aided molecular design · 2018Article
- Article
- Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions.Data in brief · 2017Article
- Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters-An in Silico Modeling Approach.Journal of chemical information and modeling · 2017Article
- How Open Data Shapes In Silico Transporter Modeling.Molecules (Basel, Switzerland) · 2017Review
- Empowering pharmacoinformatics by linked life science data.Journal of computer-aided molecular design · 2017Article
- Drug-Induced Liver Injury: An Institutional Case Series and Review of Literature.Journal of investigative medicine high impact case reportsArticle
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
Organic anion transporting polypeptides 1B1 and 1B3 are transporters selectively expressed on the basolateral membrane of the hepatocyte. Several studies reveal that they are involved in drug-drug interactions, cancer, and hyperbilirubinemia. In this study, we developed a set of classification models for OATP1B1 and 1B3 inhibition based on more than 1700 carefully curated compounds from literature, which were validated via cross-validation and by use of an external test set. After combining several sets of descriptors and classifiers, the 6 best models were selected according to their statistical performance and were used for virtual screening of DrugBank. Consensus scoring of the screened compounds resulted in the selection and purchase of nine compounds as potential dual inhibitors and of one compound as potential selective OATP1B3 inhibitor. Biological testing of the compounds confirmed the validity of the models, yielding an accuracy of 90% for OATP1B1 and 80% for OATP1B3, respectively. Moreover, at least half of the new identified inhibitors are associated with hyperbilirubinemia or hepatotoxicity, implying a relationship between OATP inhibition and these severe side effects.
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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.