ArticleJournal of medicinal chemistry2021
C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors.
Article in Journal of medicinal chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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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
23 citing papers in PubMed.
- Development and application of a quantitative physicochemical model of P-gp substrate specificity.Journal of computer-aided molecular design · 2026Article
- Target Class Repurposing Across Membrane Transporter Families Provides Privileged Ligands to Address Specific and Undruggable Pharmacological Targets.ACS pharmacology & translational science · 2026Article
- Review
- Epigenetic modification of cuproptosis by non-coding RNAs in cancer drug resistance.Molecular cancer · 2025Review
- A multimodal contrastive learning framework for predicting P-glycoprotein substrates and inhibitors.Journal of pharmaceutical analysis · 2025Article
- MONSTROUS: a web-based chemical-transporter interaction profiler.Frontiers in pharmacology · 2025Article
- The Necessity for Polypharmacological Research - An Editorial on 'Network Polypharmacology of ATP-binding Cassette (ABC) and Solute Carrier (SLC) Transporters'.Frontiers in pharmacology · 2025Article
- Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action.Journal of cheminformatics · 2024Article
- Computer-aided pattern scoring - A multitarget dataset-driven workflow to predict ligands of orphan targets.Scientific data · 2024Article
- Medicinal polypharmacology-a scientific glossary of terminology and concepts.Frontiers in pharmacology · 2024Review
- HD_BPMDS: a curated binary pattern multitarget dataset of Huntington's disease-targeting agents.Journal of cheminformatics · 2023Article
- Advances in the structure, mechanism and targeting of chemoresistance-linked ABC transporters.Nature reviews. Cancer · 2023Review
- Ensemble Machine Learning Approaches Based on Molecular Descriptors and Graph Convolutional Networks for Predicting the Efflux Activities of MDR1 and BCRP Transporters.The AAPS journal · 2023Article
- Indole Derivatives as New Structural Class of Potent and Antiproliferative Inhibitors of Monocarboxylate Transporter 1 (MCT1; SLC16A1).Journal of medicinal chemistry · 2023Article
- ATP Mimetic Attack on the Nucleotide-Binding Domain to Overcome ABC Transporter Mediated Chemoresistance.ACS medicinal chemistry letters · 2022Article
- Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods.International journal of molecular sciences · 2022Review
- A Novel Huntington's Disease Assessment Platform to Support Future Drug Discovery and Development.International journal of molecular sciences · 2022Article
- A curated binary pattern multitarget dataset of focused ATP-binding cassette transporter inhibitors.Scientific data · 2022Article
- Curcumol Synergizes with Cisplatin in Osteosarcoma by Inhibiting M2-like Polarization of Tumor-Associated Macrophages.Molecules (Basel, Switzerland) · 2022Article
- Strategies to gain novel Alzheimer's disease diagnostics and therapeutics using modulators of ABCA transporters.Free neuropathology · 2021Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Based on literature reports of the last two decades, a computer-aided pattern analysis (C@PA) was implemented for the discovery of novel multitarget ABCB1 (P-gp), ABCC1 (MRP1), and ABCG2 (BCRP) inhibitors. C@PA included basic scaffold identification, substructure search and statistical distribution, as well as novel scaffold extraction to screen a large virtual compound library. Over 45,000 putative and novel broad-spectrum ABC transporter inhibitors were identified, from which 23 were purchased for biological evaluation. Our investigations revealed five novel lead molecules as triple ABCB1, ABCC1, and ABCG2 inhibitors. C@PA is the very first successful computational approach for the discovery of promiscuous ABC transporter inhibitors.
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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.