ModelCIF: An Extension of PDBx/mmCIF Data Representation for Computed Structure Models
ModelCIF: An Extension of PDBx/mmCIF Data Representation for Computed Structure Models
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DOI：
10.1016/j.jmb.2023.168021
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发表时间：
2023-06-24
影响因子：
5.6
通讯作者：
Westbrook, John D.
中科院分区：
文献类型：
--
作者：
Vallat, Brinda;Tauriello, Gerardo;Westbrook, John D.
ModelCIF（github.com/ihmwg/ModelCIF）是一个数据信息框架，由计算结构生物学家开发，旨在向全球用户提供可查找、可解释、可互操作和可重用（FAIR）的数据。ModelCIF描述了与仅通过计算方法建模的大分子结构相关的特定属性和元数据集，并为大分子的预测三维（3D）模型的沉积，存档和公开传播提供了可扩展的数据表示。它是蛋白质数据库交换/大分子晶体信息框架（PDBx/mmCIF）的扩展，后者是用于表示实验确定的大分子和相关元数据的3D结构的全球数据标准。PDBx/ mmCIF框架及其扩展（例如，ModelCIF）由全球蛋白质数据库伙伴关系（wwPDB，wwpdb.org）与相关社区利益相关者（如wwPDB ModelCIF工作组（wwpdb.org/task/modelcif））合作管理。这种语义丰富且可扩展的数据框架用于表示计算结构模型（CSM），加快了科学发现的步伐。在此，我们描述了ModelCIF的架构、内容和治理，以及用于维护和扩展数据标准的工具和流程。还描述了支持ModelCIF的社区工具和软件库。(c)2023作者。由爱思唯尔有限公司出版。这是一篇开放获取的文章，使用CC BY许可证（http：//creativecommons.org/licenses/by/4.0/）。
ModelCIF (github.com/ihmwg/ModelCIF) is a data information framework developed for and by computational structural biologists to enable delivery of Findable, Accessible, Interoperable, and Reusable (FAIR) data to users worldwide. ModelCIF describes the specific set of attributes and metadata associated with macromolecular structures modeled by solely computational methods and provides an extensible data representation for deposition, archiving, and public dissemination of predicted three-dimensional (3D) models of macromolecules. It is an extension of the Protein Data Bank Exchange / macromolecular Crystallographic Information Framework (PDBx/mmCIF), which is the global data standard for representing experimentally-determined 3D structures of macromolecules and associated metadata. The PDBx/ mmCIF framework and its extensions (e.g., ModelCIF) are managed by the Worldwide Protein Data Bank partnership (wwPDB, wwpdb.org) in collaboration with relevant community stakeholders such as the wwPDB ModelCIF Working Group (wwpdb.org/task/modelcif). This semantically rich and extensible data framework for representing computed structure models (CSMs) accelerates the pace of scientific discovery. Herein, we describe the architecture, contents, and governance of ModelCIF, and tools and processes for maintaining and extending the data standard. Community tools and software libraries that support ModelCIF are also described.(c) 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).