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中尺度观测镜:一种用于中尺度数据集成与管理的基于网络的工具。

Mesoscope: A Web-based Tool for Mesoscale Data Integration and Curation.

作者信息

Autin L, Maritan M, Barbaro B A, Gardner A, Olson A J, Sanner M, Goodsell D S

机构信息

Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA 92037, USA.

RCSB Protein Data Bank and Center for Integrative Proteomics Research, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.

出版信息

MolVa (2020). 2020 May;2020:23-31. doi: 10.2312/molva.20201098.

Abstract

Interest is growing for 3D models of the biological mesoscale, the intermediate scale between the nanometer scale of molecular structure and micrometer scale of cellular biology. However, it is currently difficult to gather, curate and integrate all the data required to define such models. To address this challenge we developed Mesoscope (mesoscope.scripps.edu/beta), a web-based data integration and curation tool. Mesoscope allows users to begin with a listing of molecules (such as data from proteomics), and to use resources at UniProt and the PDB to identify, prepare and validate appropriate structures and representations for each molecule, ultimately producing a portable output file used by CellPACK and other modeling tools for generation of 3D models of the biological mesoscale. The availability of this tool has proven essential in several exploratory applications, given the high complexity of mesoscale models and the heterogeneity of the available data sources.

摘要

人们对生物中尺度的三维模型兴趣日增,生物中尺度是介于分子结构的纳米尺度和细胞生物学的微米尺度之间的中间尺度。然而,目前很难收集、整理和整合定义此类模型所需的所有数据。为应对这一挑战,我们开发了Mesoscope(mesoscope.scripps.edu/beta),这是一个基于网络的数据整合和整理工具。Mesoscope允许用户从分子列表(如蛋白质组学数据)开始,利用UniProt和蛋白质数据银行(PDB)的资源来识别、准备和验证每个分子的合适结构及表示形式,最终生成一个可移植的输出文件,供CellPACK和其他建模工具用于生成生物中尺度的三维模型。鉴于中尺度模型的高度复杂性和可用数据源的异质性,该工具的可用性在多个探索性应用中已被证明至关重要。

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