ArticleScientific data2022
A curated binary pattern multitarget dataset of focused ATP-binding cassette transporter inhibitors.
Article in Scientific data, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Developing Potent Therapeutics for Liver Cancer Chemoresistance via an RNA Nanotech and Series-Circuit-Christmas-Bulb Mechanism Targeting ABC Transporters.Molecular pharmaceutics · 2026Review
- (N)-Methanocarba Adenosine Derivatives as Dual Modulators of P-Glycoprotein and ABCG2 Transporters.Journal of medicinal chemistry · 2026Article
- Target Class Repurposing Across Membrane Transporter Families Provides Privileged Ligands to Address Specific and Undruggable Pharmacological Targets.ACS pharmacology & translational science · 2026Article
- 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 in the Clinic - Translating the Polypharmacolome into Therapeutic Benefit.Pharmaceutical research · 2024Article
- Deciphering the functional role of clinical mutations in ABCB1, ABCC1, and ABCG2 ABC transporters in endometrial cancer.Frontiers in pharmacology · 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
- CircZBTB44 promotes renal carcinoma progression by stabilizing HK3 mRNA structure.Molecular cancer · 2023Article
- Indole Derivatives as New Structural Class of Potent and Antiproliferative Inhibitors of Monocarboxylate Transporter 1 (MCT1; SLC16A1).Journal of medicinal chemistry · 2023Article
- 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
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Multitarget datasets that correlate bioactivity landscapes of small-molecules toward different related or unrelated pharmacological targets are crucial for novel drug design and discovery. ATP-binding cassette (ABC) transporters are critical membrane-bound transport proteins that impact drug and metabolite distribution in human disease as well as disease diagnosis and therapy. Molecular-structural patterns are of the highest importance for the drug discovery process as demonstrated by the novel drug discovery tool 'computer-aided pattern analysis' ('C@PA'). Here, we report a multitarget dataset of 1,167 ABC transporter inhibitors analyzed for 604 molecular substructures in a statistical binary pattern distribution scheme. This binary pattern multitarget dataset (ABC_BPMDS) can be utilized for various areas. These areas include the intended design of (i) polypharmacological agents, (ii) highly potent and selective ABC transporter-targeting agents, but also (iii) agents that avoid clearance by the focused ABC transporters [e.g., at the blood-brain barrier (BBB)]. The information provided will not only facilitate novel drug prediction and discovery of ABC transporter-targeting agents, but also drug design in general in terms of pharmacokinetics and pharmacodynamics.
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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.