ArticleJournal of medicinal chemistry2011
A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields.
Article in Journal of medicinal chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 65 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
65 citing papers in PubMed, 175 citations in OpenAlex.
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- Thioxanthone-Mediated Cytoprotection Against Cisplatin Toxicity: Exploring the Potential Involvement of P-Glycoprotein Through Computational and Experimental Approaches.Journal of xenobiotics · 2026Article
- Machine Learning Modeling for ABC Transporter Efflux and Inhibition: Data Curation, Model Development, and New Compound Interaction Predictions.Molecular pharmaceutics · 2025Article
- Identification of potential inhibitors of dihydrofolate reductase (DHFR) through blocking the folate biosynthetic pathway ofRSC advances · 2025Article
- A multimodal contrastive learning framework for predicting P-glycoprotein substrates and inhibitors.Journal of pharmaceutical analysis · 2025Article
- Generalizable, fast, and accurate DeepQSPR with fastprop.Journal of cheminformatics · 2025Article
- Computational analysis of Ayurvedic metabolites for potential treatment of drug-resistantFrontiers in cellular and infection microbiology · 2025Article
- Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals.Journal of cheminformatics · 2024Article
- Theoretical-Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Reducing overconfident errors in molecular property classification using Posterior Network.Patterns (New York, N.Y.) · 2024Article
- Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B.Journal of cheminformatics · 2024Article
- Real-World Molecular Out-Of-Distribution: Specification and Investigation.Journal of chemical information and modeling · 2024Article
- Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling.Current drug research reviews · 2024Review
- MOViDA: multiomics visible drug activity prediction with a biologically informed neural network model.Bioinformatics (Oxford, England) · 2023Article
- In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration.International journal of molecular sciences · 2023Article
- New Ni(II) and Pd(II) complexes bearing derived sulfa drug ligands: synthesis, characterization, DFT calculations, and in silico and in vitro biological activity studies.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2023Article
- Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods.International journal of molecular sciences · 2022Review
- Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets.Frontiers in chemistry · 2022Article
- On modeling and utilizing chemical compound information with deep learning technologies: A task-oriented approach.Computational and structural biotechnology journal · 2022Review
5 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 4 institutions in 3 countries.
Funding
Abstract
P-glycoprotein (Pgp or ABCB1) is an ABC transporter protein involved in intestinal absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a drug's bioavailability and safety. In addition, inhibitors of Pgp can be used to overcome multidrug resistance. Given this dual purpose, reliable in silico procedures to predict Pgp inhibition are of great interest. A large and accurate literature collection yielded more than 1200 structures; a model was then constructed using various molecular interaction field-based technologies, considering pharmacophoric features and those physicochemical properties related to membrane partitioning. High accuracy was demonstrated internally with two different validation sets and, moreover, using a number of molecules, for which Pgp inhibition was not experimentally available but was evaluated in-house. All of the validations confirmed the robustness of the model and its suitability to help medicinal chemists in drug discovery. The information derived from the model was rationalized as a pharmacophore for competitive Pgp inhibition.
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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.