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Chromosome-scale genome assembly of the tropical abalone (Haliotis asinina). 热带鲍鱼(Haliotis asinina)染色体级基因组组装。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-12 DOI: 10.1038/s41597-024-03840-w
Roy Barkan, Ira Cooke, Sue-Ann Watson, Sally C Y Lau, Jan M Strugnell

Abalone (family Haliotidae) are an ecologically and economically significant group of marine gastropods that can be found in tropical and temperate waters. To date, only a few Haliotis genomes are available, all belonging to temperate species. Here, we provide the first chromosome-scale abalone genome assembly and the first reference genome of the tropical abalone Haliotis asinina. The combination of PacBio long-read HiFi sequencing and Dovetail's Omni-C sequencing allowed the chromosome-level assembly of this genome, while PacBio Isoform sequencing across five tissue types enabled the construction of high-quality gene models. This assembly resulted in 16 pseudo-chromosomes spanning over 1.12 Gb (98.1% of total scaffolds length), N50 of 67.09 Mb, the longest scaffold length of 105.96 Mb, and a BUSCO completeness score of 97.6%. This study identified 25,422 protein-coding genes and 61,149 transcripts. In an era of climate change and ocean warming, this genome of a heat-tolerant species can be used for comparative genomics with a focus on thermal resistance. This high-quality reference genome of H. asinina is a valuable resource for aquaculture, fisheries, and ecological studies.

鲍鱼(鲍鱼科)是一类具有重要生态和经济价值的海洋腹足类动物,分布于热带和温带水域。迄今为止,只有少数鲍鱼基因组可用,而且都属于温带物种。在这里,我们提供了第一个染色体级鲍鱼基因组组装和热带鲍鱼 Haliotis asinina 的第一个参考基因组。结合使用 PacBio 长读程 HiFi 测序和 Dovetail 的 Omni-C 测序,我们完成了染色体级的基因组组装,同时通过对五种组织类型进行 PacBio Isoform 测序,我们构建了高质量的基因模型。这次组装得到了 16 个伪染色体,跨度超过 1.12 Gb(占支架总长度的 98.1%),N50 为 67.09 Mb,最长支架长度为 105.96 Mb,BUSCO 完整性得分为 97.6%。这项研究发现了 25,422 个蛋白质编码基因和 61,149 个转录本。在气候变化和海洋变暖的时代,这个耐热物种的基因组可用于以耐热性为重点的比较基因组学研究。这一高质量的H. asinina参考基因组是水产养殖、渔业和生态研究的宝贵资源。
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引用次数: 0
GIATAR: a Spatio-temporal Dataset of Global Invasive and Alien Species and their Traits. GIATAR:全球入侵物种和外来物种及其特征的时空数据集。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-11 DOI: 10.1038/s41597-024-03824-w
Ariel Saffer, Thom Worm, Yu Takeuchi, Ross Meentemeyer

Monitoring and managing the global spread of invasive and alien species requires accurate spatiotemporal records of species presence and information about the biological characteristics of species of interest including life cycle information, biotic and abiotic constraints and pathways of spread. The Global Invasive and Alien Traits And Records (GIATAR) dataset provides consolidated dated records of invasive and alien presence at the country-scale combined with a suite of biological information about pests of interest in a standardized, machine-readable format. We provide dated presence records for 46,666 alien taxa in 249 countries constituting 827,300 country-taxon pairs in locations where the taxon's invasive status is either alien, invasive, or unknown, joined with additional biological information for thousands of taxa. GIATAR is designed to be quickly updateable with future data and easy to integrate into ongoing research on global patterns of alien species movement using scripts provided to query and analyze data. GIATAR provides crucial data needed for researchers and policymakers to compare global invasion trends across a wide range of taxa.

要监测和管理入侵物种和外来物种在全球的传播,就必须对物种的存在情况进行准确的时空记录,并提供相关物种的生物特征信息,包括生命周期信息、生物和非生物限制因素以及传播途径。全球入侵和外来物种特征与记录(GIATAR)数据集以标准化、机器可读的格式,提供了国家尺度上入侵和外来物种存在的综合日期记录,以及相关害虫的一系列生物信息。我们提供了 249 个国家的 46,666 个外来分类群的存在日期记录,这些国家构成了 827,300 个国家-分类群对,其中分类群的入侵状态要么是外来的,要么是入侵的,要么是未知的。GIATAR 可根据未来数据进行快速更新,并可利用提供的脚本查询和分析数据,方便地与正在进行的全球外来物种移动模式研究相结合。GIATAR 为研究人员和政策制定者提供了所需的关键数据,以比较各种分类群的全球入侵趋势。
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引用次数: 0
Le Petit Prince Hong Kong (LPPHK): Naturalistic fMRI and EEG data from older Cantonese speakers. Le Petit Prince Hong Kong (LPPHK):来自年长粤语使用者的自然 fMRI 和 EEG 数据。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-11 DOI: 10.1038/s41597-024-03745-8
Mohammad Momenian, Zhengwu Ma, Shuyi Wu, Chengcheng Wang, Jonathan Brennan, John Hale, Lars Meyer, Jixing Li

Currently, the field of neurobiology of language is based on data from only a few Indo-European languages. The majority of this data comes from younger adults neglecting other age groups. Here we present a multimodal database which consists of task-based and resting state fMRI, structural MRI, and EEG data while participants over 65 years old listened to sections of the story The Little Prince in Cantonese. We also provide data on participants' language history, lifetime experiences, linguistic and cognitive skills. Audio and text annotations, including time-aligned speech segmentation and prosodic information, as well as word-by-word predictors such as frequency and part-of-speech tagging derived from natural language processing (NLP) tools are included in this database. Both MRI and EEG data diagnostics revealed that the data has good quality. This multimodal database could advance our understanding of spatiotemporal dynamics of language comprehension in the older population and help us study the effects of healthy aging on the relationship between brain and behaviour.

目前,语言神经生物学领域仅以少数印欧语言的数据为基础。这些数据大多来自年轻成年人,而忽略了其他年龄组。在这里,我们展示了一个多模态数据库,其中包括基于任务和静息状态的 fMRI、结构性 MRI 和脑电图数据,当时 65 岁以上的参与者正在聆听粤语故事《小王子》的各个章节。我们还提供了有关参与者语言历史、一生经历、语言和认知技能的数据。该数据库还包括音频和文本注释,包括时间对齐的语音分割和前音信息,以及逐字预测,如从自然语言处理(NLP)工具中提取的频率和语音部分标记。核磁共振成像和脑电图数据诊断显示,数据质量良好。这个多模态数据库可以促进我们对老年人群语言理解时空动态的理解,帮助我们研究健康老龄化对大脑和行为之间关系的影响。
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引用次数: 0
Altered emotion perception in insomnia, anxiety, depression, mania, psychotic experiences and schizotypal symptoms: a dataset. 失眠、焦虑、抑郁、躁狂、精神病性体验和精神分裂症状中的情绪感知改变:数据集。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-11 DOI: 10.1038/s41597-024-03736-9
Umair Akram, Jodie Stevenson

This data resource provides evidence concerning the prevalence of perceptual alterations of emotional faces amongst individuals experiencing symptoms of insomnia, anxiety, depression, mania, psychotic experiences, and schizotypal tendencies. More specifically, we explored the categorisation accuracy (whether the displayed emotion was correctly identified), misperception (which emotion an incorrect judgment was perceived to be), intensity (extent of the emotion signal strength) and emotional valence (the extent and direction of perceived affect) of six facial expressions of emotion from the Karolinska Directed Emotional Faces database. Complete data from N = 572 respondents are included. The dataset is available to other researchers and is provided on Figshare. Information concerning the data records, usage notes, code availability and technical validation are presented. Finally, we present demographic and correlational data concerning psychiatric symptoms and alterations in the perception of emotional faces.

这一数据资源提供了有关失眠、焦虑、抑郁、躁狂、精神病性体验和精神分裂症倾向等症状患者对情绪面孔的感知改变的普遍程度的证据。更具体地说,我们探讨了卡罗林斯卡定向情绪面孔数据库中六种情绪面部表情的分类准确性(显示的情绪是否被正确识别)、错误感知(错误判断被认为是哪种情绪)、强度(情绪信号强度的程度)和情绪价位(感知到的情绪的程度和方向)。其中包括 N = 572 名受访者的完整数据。该数据集可供其他研究人员使用,并在 Figshare 上提供。我们将介绍有关数据记录、使用说明、代码可用性和技术验证的信息。最后,我们介绍了有关精神症状和情感面孔感知改变的人口统计学和相关数据。
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引用次数: 0
The NEREA Augmented Observatory: an integrative approach to marine coastal ecology. NEREA 扩增观测站:海洋沿岸生态学的综合方法。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03787-y
Lucia Campese, Luca Russo, Maria Abagnale, Adriana Alberti, Giancarlo Bachi, Cecilia Balestra, Daniele Bellardini, Angela Buondonno, Ulisse Cardini, Ylenia Carotenuto, Giovanni Checcucci, Maria Luisa Chiusano, Isabella D'Ambra, Giuliana d'Ippolito, Iole Di Capua, Vincenzo Donnarumma, Angelo Fontana, Marta Furia, Denisse Galarza-Verkovitch, Roberto Gallia, Karine Labadie, Serena Leone, Priscilla Licandro, Antonio Longo, Maira Maselli, Louise Merquiol, Carola Murano, Pedro H Oliveira, Augusto Passarelli, Isabella Percopo, Aude Perdereau, Roberta Piredda, Francesca Raffini, Vittoria Roncalli, Hans-Joachim Ruscheweyh, Ennio Russo, Maria Saggiomo, Chiara Santinelli, Diana Sarno, Shinichi Sunagawa, Ferdinando Tramontano, Anna Chiara Trano, Marco Uttieri, Patrick Wincker, Gianpaolo Zampicinini, Raffaella Casotti, Fabio Conversano, Domenico D'Alelio, Daniele Iudicone, Francesca Margiotta, Marina Montresor

The NEREA (Naples Ecological REsearch for Augmented observatories) initiative aims to establish an augmented observatory in the Gulf of Naples (GoN), designed to advance the understanding of marine ecosystems through a holistic approach. Inspired by the Tara Oceans expedition and building on the scientific legacy of the MareChiara Long-Term Ecological Research (LTER-MC) site, NEREA integrates traditional physical, chemical, and biological measurements with state-of-the-art methodologies such as metabarcoding and metagenomics. Here we present the first 10 months of NEREA data, collected from April 2019 to January 2020, encompassing physico-chemical parameters, plankton biodiversity (e.g., microscopy and flow cytometry), prokaryotic and eukaryotic metabarcoding, a prokaryotic gene catalogue, and a collection of 3818 prokaryotic Metagenome-Assembled Genomes (MAGs). NEREA's efforts produce a significant volume of multifaceted data, which enhances our understanding of marine ecosystems and promotes the development of scientific hypotheses and ideas.

那不勒斯扩增观测站生态研究计划(NEREA)旨在那不勒斯湾(GoN)建立一个扩增观测站,通过综合方法促进对海洋生态系统的了解。受塔拉海洋探险队的启发,在马雷恰拉长期生态研究(LTER-MC)基地科学遗产的基础上,NEREA 将传统的物理、化学和生物测量方法与最先进的方法(如代谢条码和元基因组学)相结合。在此,我们介绍了从 2019 年 4 月到 2020 年 1 月收集的前 10 个月的 NEREA 数据,包括物理化学参数、浮游生物多样性(如显微镜和流式细胞仪)、原核生物和真核生物代谢条码、原核生物基因目录以及 3818 个原核生物元基因组组装基因组(MAGs)。NEREA 的工作产生了大量多方面的数据,增强了我们对海洋生态系统的了解,促进了科学假设和想法的发展。
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引用次数: 0
A single-cell transcriptomic dataset of pluripotent stem cell-derived astrocytes via NFIB/SOX9 overexpression. 通过 NFIB/SOX9 过度表达多能干细胞衍生星形胶质细胞的单细胞转录组数据集。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03823-x
Ran Yi, Shuai Chen, Mingfeng Guan, Chunyan Liao, Yao Zhu, Jacque Pak Kan Ip, Tao Ye, Yu Chen

Astrocytes, the predominant glial cells in the central nervous system, play essential roles in maintaining brain function. Reprogramming induced pluripotent stem cells (iPSCs) to become astrocytes through overexpression of the transcription factors, NFIB and SOX9, is a rapid and efficient approach for studying human neurological diseases and identifying therapeutic targets. However, the precise differentiation path and molecular signatures of induced astrocytes remain incompletely understood. Accordingly, we performed single-cell RNA sequencing analysis on 64,736 cells to establish a comprehensive atlas of NFIB/SOX9-directed astrocyte differentiation from human iPSCs. Our dataset provides detailed information about the path of astrocyte differentiation, highlighting the stepwise molecular changes that occur throughout the differentiation process. This dataset serves as a valuable reference for dissecting uncharacterized transcriptomic features of NFIB/SOX9-induced astrocytes and investigating lineage progression during astrocyte differentiation. Moreover, these findings pave the way for future studies on neurological diseases using the NFIB/SOX9-induced astrocyte model.

星形胶质细胞是中枢神经系统中最主要的胶质细胞,在维持大脑功能方面发挥着重要作用。通过过量表达转录因子 NFIB 和 SOX9,将诱导多能干细胞(iPSC)重编程为星形胶质细胞,是研究人类神经系统疾病和确定治疗靶点的一种快速有效的方法。然而,人们对诱导星形胶质细胞的精确分化路径和分子特征仍不甚了解。因此,我们对 64736 个细胞进行了单细胞 RNA 测序分析,建立了人类 iPSCs NFIB/SOX9 引导星形胶质细胞分化的综合图谱。我们的数据集提供了有关星形胶质细胞分化路径的详细信息,突出显示了整个分化过程中发生的逐步分子变化。该数据集为剖析 NFIB/SOX9 诱导的星形胶质细胞未表征的转录组特征和研究星形胶质细胞分化过程中的谱系进展提供了有价值的参考。此外,这些发现还为今后利用 NFIB/SOX9 诱导的星形胶质细胞模型研究神经系统疾病铺平了道路。
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引用次数: 0
A whole-body micro-CT scan library that captures the skeletal diversity of Lake Malawi cichlid fishes. 捕捉马拉维湖慈鲷骨骼多样性的全身微型 CT 扫描库。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03687-1
Callum V Bucklow, Martin J Genner, George F Turner, James Maclaine, Roger Benson, Berta Verd

Here we describe a dataset of freely available, readily processed, whole-body μCT-scans of 56 species (116 specimens) of Lake Malawi cichlid fishes that captures a considerable majority of the morphological variation present in this remarkable adaptive radiation. We contextualise the scanned specimens within a discussion of their respective ecomorphological groupings and suggest possible macroevolutionary studies that could be conducted with these data. In addition, we describe a methodology to efficiently μCT-scan (on average) 23 specimens per hour, limiting scanning time and alleviating the financial cost whilst maintaining high resolution. We demonstrate the utility of this method by reconstructing 3D models of multiple bones from multiple specimens within the dataset. We hope this dataset will enable further morphological study of this fascinating system and permit wider-scale comparisons with other cichlid adaptive radiations.

在这里,我们描述了一个可免费获取、易于处理的马拉维湖慈鲷鱼类 56 个物种(116 个标本)的全身 μCT 扫描数据集,该数据集捕捉到了这一显著适应性辐射中存在的绝大多数形态变异。我们在讨论各自的生态群落时对扫描标本进行了背景分析,并提出了利用这些数据进行宏观进化研究的可能性。此外,我们还介绍了一种每小时有效μCT扫描(平均)23个标本的方法,在保持高分辨率的同时,限制了扫描时间,降低了经济成本。我们从数据集中的多个标本中重建了多个骨骼的三维模型,证明了这种方法的实用性。我们希望该数据集将有助于对这一迷人的系统进行进一步的形态学研究,并与其他慈鲷的适应性辐射进行更广泛的比较。
{"title":"A whole-body micro-CT scan library that captures the skeletal diversity of Lake Malawi cichlid fishes.","authors":"Callum V Bucklow, Martin J Genner, George F Turner, James Maclaine, Roger Benson, Berta Verd","doi":"10.1038/s41597-024-03687-1","DOIUrl":"10.1038/s41597-024-03687-1","url":null,"abstract":"<p><p>Here we describe a dataset of freely available, readily processed, whole-body μCT-scans of 56 species (116 specimens) of Lake Malawi cichlid fishes that captures a considerable majority of the morphological variation present in this remarkable adaptive radiation. We contextualise the scanned specimens within a discussion of their respective ecomorphological groupings and suggest possible macroevolutionary studies that could be conducted with these data. In addition, we describe a methodology to efficiently μCT-scan (on average) 23 specimens per hour, limiting scanning time and alleviating the financial cost whilst maintaining high resolution. We demonstrate the utility of this method by reconstructing 3D models of multiple bones from multiple specimens within the dataset. We hope this dataset will enable further morphological study of this fascinating system and permit wider-scale comparisons with other cichlid adaptive radiations.</p>","PeriodicalId":21597,"journal":{"name":"Scientific Data","volume":null,"pages":null},"PeriodicalIF":5.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11387623/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142294463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An East Antarctic, sub-annual resolution water isotope record from the Mount Brown South Ice core. 来自布朗山南冰芯的南极东部亚年度分辨率水同位素记录。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03751-w
Vasileios Gkinis, Sarah Jackson, Nerilie J Abram, Christopher Plummer, Thomas Blunier, Margaret Harlan, Helle Astrid Kjær, Andrew D Moy, Kerttu Maria Peensoo, Thea Quistgaard, Anders Svensson, Tessa R Vance

We report high resolution measurements of the stable water isotope ratios (δ18O, δD) from the Mount Brown South ice core (MBS, 69.11° S 86.31° E). The record covers the period 873 - 2009 CE with sub-annual temporal resolution. Preliminary analyses of surface cores have shown the Mount Brown South site has relatively high annual snowfall accumulation (0.3 metres ice equivalent) with a seasonal bias toward lower snowfall during austral summer. Precipitation at the site is frequently related to intense, short term synoptic scale events from the mid-latitudes of the southern Indian Ocean. Higher snowfall regimes are associated with easterly winds, while lower snowfall regimes are associated with south-easterly winds. Isotope ratios are measured with Infra-Red Cavity Ring Down Spectroscopy, calibrated on the VSMOW/SLAP scale and reported on the MBS2023 time scale interpolated accordingly. We provide estimates for measurement precision and internal accuracy for δ18O and δD.

我们报告了布朗山南冰芯(MBS,南纬 69.11°,东经 86.31°)稳定水同位素比(δ18O、δD)的高分辨率测量结果。记录涵盖公元 873 年至 2009 年,时间分辨率为亚年度。地表冰芯的初步分析表明,布朗山南冰芯地点的年降雪量(0.3 米冰当量)相对较高,季节性偏向于夏季降雪量较低的季节。该地点的降雪量经常与来自南印度洋中纬度地区的强烈短期同步尺度事件有关。降雪量较高与东风有关,降雪量较低与东南风有关。同位素比率是通过红外腔环向下分光仪测量的,根据 VSMOW/SLAP 尺度进行校准,并根据 MBS2023 时间尺度进行相应的内插报告。我们对 δ18O 和 δD 的测量精度和内部准确度进行了估算。
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引用次数: 0
Resting-state EEG data before and after cognitive activity across the adult lifespan and a 5-year follow-up. 成人一生中认知活动前后的静息态脑电图数据以及为期 5 年的随访。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03797-w
Stephan Getzmann, Patrick D Gajewski, Daniel Schneider, Edmund Wascher

This dataset consists of 64-channels resting-state EEG recordings of 608 participants aged between 20 and 70 years, 61.8% female, as well as follow-up measurements after approximately 5 years of 208 participants, starting 2021. The EEG was measured for three minutes with eyes open and eyes closed before and after a 2-hour block of cognitive experimental tasks. The data set is part of the Dortmund Vital Study, a prospective study on the determinants of healthy cognitive aging. The dataset can be used for (1) analyzing cross-sectional resting-state EEG of healthy individuals across the adult life span; (2) generating normalization data sets for comparison of resting-state EEG data of patients with clinically relevant disorders; (3) studying effects of performing cognitive tasks on resting-state EEG and age; (4) exploring intra-individual changes in resting-state EEG and effects of task performance over a time period of about 5 years. The data are provided in Brain Imaging Data Structure (BIDS) format and are available on OpenNeuro.

该数据集包括对 608 名年龄在 20 岁至 70 岁之间的参与者(61.8% 为女性)进行的 64 通道静息状态脑电图记录,以及对 208 名参与者从 2021 年开始约 5 年后进行的跟踪测量。在完成 2 小时的认知实验任务前后,分别睁眼和闭眼测量脑电图 3 分钟。该数据集是多特蒙德生命研究(Dortmund Vital Study)的一部分,这是一项关于健康认知老化决定因素的前瞻性研究。该数据集可用于:(1) 分析健康人在整个成年期的横断面静息脑电图;(2) 生成归一化数据集,用于比较临床相关疾病患者的静息脑电图数据;(3) 研究执行认知任务对静息脑电图和年龄的影响;(4) 探索静息脑电图的个体内变化和任务执行对大约 5 年时间的影响。数据以脑成像数据结构(BIDS)格式提供,可在 OpenNeuro 上查阅。
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引用次数: 0
PharmaBench: Enhancing ADMET benchmarks with large language models. PharmaBench:利用大型语言模型增强 ADMET 基准。
IF 5.8 2区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1038/s41597-024-03793-0
Zhangming Niu, Xianglu Xiao, Wenfan Wu, Qiwei Cai, Yinghui Jiang, Wangzhen Jin, Minhao Wang, Guojian Yang, Lingkang Kong, Xurui Jin, Guang Yang, Hongming Chen

Accurately predicting ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties early in drug development is essential for selecting compounds with optimal pharmacokinetics and minimal toxicity. Existing ADMET-related benchmark sets are limited in utility due to their small dataset sizes and the lack of representation of compounds used in drug discovery projects. These shortcomings hinder their application in model building for drug discovery. To address this issue, we propose a multi-agent data mining system based on Large Language Models that effectively identifies experimental conditions within 14,401 bioassays. This approach facilitates merging entries from different sources, culminating in the creation of PharmaBench. Additionally, we have developed a data processing workflow to integrate data from various sources, resulting in 156,618 raw entries. Through this workflow, we constructed PharmaBench, a comprehensive benchmark set for ADMET properties, which comprises eleven ADMET datasets and 52,482 entries. This benchmark set is designed to serve as an open-source dataset for the development of AI models relevant to drug discovery projects.

在药物开发早期准确预测 ADMET(吸收、分布、代谢、排泄和毒性)特性对于选择具有最佳药代动力学和最小毒性的化合物至关重要。现有的 ADMET 相关基准集由于数据集规模较小,且缺乏药物研发项目中所用化合物的代表性,因此实用性有限。这些缺点阻碍了它们在药物发现模型构建中的应用。为了解决这个问题,我们提出了一种基于大型语言模型的多代理数据挖掘系统,它能有效识别 14,401 个生物测定中的实验条件。这种方法有助于合并不同来源的条目,最终创建了 PharmaBench。此外,我们还开发了一个数据处理工作流程,以整合来自不同来源的数据,最终得到 156,618 个原始条目。通过这一工作流程,我们构建了一个全面的 ADMET 属性基准集 PharmaBench,其中包括 11 个 ADMET 数据集和 52,482 个条目。该基准集旨在作为一个开源数据集,用于开发与药物发现项目相关的人工智能模型。
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引用次数: 0
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