文章基本信息

标题：A curated binary pattern multitarget dataset of focused ATP-binding cassette transporter inhibitors
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作者：Sven Marcel Stefan ; Patric Jan Jansson ; Jens Pahnke 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2022
卷号：9
期号：1
页码：1-14
DOI：10.1038/s41597-022-01506-z
语种：English
出版社：Nature Publishing Group
摘要：Multitarget datasets that correlate bioactivity landscapes of small-molecules toward diferent 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 .