探索DrugCentral:从分子结构到临床效果。

IF 3 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Liliana Halip, Sorin Avram, Ramona Curpan, Ana Borota, Alina Bora, Cristian Bologa, Tudor I. Oprea
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引用次数: 0

摘要

DrugCentral,可访问https://drugcentral.org,是一个开放访问的在线药物信息库。它涵盖4950多种药物,结合了结构、物理化学和药理学细节,以支持药物的发现、开发和重新定位。人工策展拥有约20000个生物活性数据点,增强了来自几个主要数字来源的信息。大约724个作用机制(MoA)靶点提供了最新的药物靶点见解。该平台从药物警戒报告中获取临床数据:超过14300个标签内和标签外使用、27000个禁忌症和约340000个药物不良事件。DrugCentral包含从分子结构到上市配方的信息,提供全面的药物参考。用户可以轻松浏览基本药物信息和关键功能,使DrugCentral成为一个多功能、独特的资源。此外,我们还提供了一个用例示例,其中我们利用DrugCentral的实验确定的数据来支持药物再利用。针对重新利用药物的新靶点,应考虑最小活性阈值t。分析人类MoA靶标的1156种生物活性表明,一般阈值为1µM:t = 6表示为 - log[活动(M)])。这适用于87%的药物。此外,t可以根据水溶性(S)进行经验提炼:t = 3-logS,对于logS
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Exploring DrugCentral: from molecular structures to clinical effects

Exploring DrugCentral: from molecular structures to clinical effects

DrugCentral, accessible at https://drugcentral.org, is an open-access online drug information repository. It covers over 4950 drugs, incorporating structural, physicochemical, and pharmacological details to support drug discovery, development, and repositioning. With around 20,000 bioactivity data points, manual curation enhances information from several major digital sources. Approximately 724 mechanism-of-action (MoA) targets offer updated drug target insights. The platform captures clinical data: over 14,300 on- and off-label uses, 27,000 contraindications, and around 340,000 adverse drug events from pharmacovigilance reports. DrugCentral encompasses information from molecular structures to marketed formulations, providing a comprehensive pharmaceutical reference. Users can easily navigate basic drug information and key features, making DrugCentral a versatile, unique resource. Furthermore, we present a use-case example where we utilize experimentally determined data from DrugCentral to support drug repurposing. A minimum activity threshold t should be considered against novel targets to repurpose a drug. Analyzing 1156 bioactivities for human MoA targets suggests a general threshold of 1 µM: t = 6 when expressed as − log[Activity(M)]). This applies to 87% of the drugs. Moreover, t can be refined empirically based on water solubility (S): t = 3 − logS, for logS < − 3. Alongside the drug repurposing classification scheme, which considers intellectual property rights, market exclusivity protections, and market accessibility, DrugCentral provides valuable data to prioritize candidates for drug repurposing programs efficiently.

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来源期刊
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design 生物-计算机:跨学科应用
CiteScore
8.00
自引率
8.60%
发文量
56
审稿时长
3 months
期刊介绍: The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.
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