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Open-access data: A cornerstone for artificial intelligence approaches to protein structure prediction.开放获取数据:人工智能蛋白质结构预测方法的基石。
Structure. 2021 Jun 3;29(6):515-520. doi: 10.1016/j.str.2021.04.010. Epub 2021 May 12.
2
Impact of structural biologists and the Protein Data Bank on small-molecule drug discovery and development.结构生物学家和蛋白质数据库对小分子药物发现与开发的影响。
J Biol Chem. 2021 Jan-Jun;296:100559. doi: 10.1016/j.jbc.2021.100559. Epub 2021 Mar 18.
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RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures.RCSB蛋白质数据库:通过探索实验测定和计算预测的原子水平3D生物结构,支持全球的研究与教育。
IUCrJ. 2024 May 1;11(Pt 3):279-286. doi: 10.1107/S2052252524002604.
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RCSB Protein Data Bank (RCSB.org): delivery of experimentally-determined PDB structures alongside one million computed structure models of proteins from artificial intelligence/machine learning.RCSB 蛋白质数据库(RCSB.org):提供实验测定的 PDB 结构以及来自人工智能/机器学习的 100 万个蛋白质计算结构模型。
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RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences.RCSB 蛋白质数据库:用于基础生物学、生物医学、生物技术、生物工程和能源科学等领域的基础研究、应用研究和教育中探索生物大分子三维结构的强大新工具。
Nucleic Acids Res. 2021 Jan 8;49(D1):D437-D451. doi: 10.1093/nar/gkaa1038.
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RCSB Protein Data Bank: Enabling biomedical research and drug discovery.RCSB 蛋白质数据库:推动生物医学研究和药物发现。
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7
RCSB Protein Data Bank: Efficient Searching and Simultaneous Access to One Million Computed Structure Models Alongside the PDB Structures Enabled by Architectural Advances.RCSB 蛋白质数据库:通过架构上的改进,实现了对 PDB 结构的高效搜索和同时访问一百万计算结构模型的功能。
J Mol Biol. 2023 Jul 15;435(14):167994. doi: 10.1016/j.jmb.2023.167994. Epub 2023 Feb 2.
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Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students.蛋白质数据库:研究人员、教育工作者和学生对 3D 结构库的综合评价及全球利用情况。
Biomolecules. 2022 Oct 4;12(10):1425. doi: 10.3390/biom12101425.
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RCSB Protein Data Bank: Sustaining a living digital data resource that enables breakthroughs in scientific research and biomedical education.RCSB蛋白质数据库:维持一个鲜活的数字数据资源,助力科研和生物医学教育取得突破。
Protein Sci. 2018 Jan;27(1):316-330. doi: 10.1002/pro.3331. Epub 2017 Nov 11.
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RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive.RCSB 蛋白质数据库:从 PDB 档案中实现大分子结构数据的集成搜索和高效访问的架构进展。
J Mol Biol. 2021 May 28;433(11):166704. doi: 10.1016/j.jmb.2020.11.003. Epub 2020 Nov 10.

引用本文的文献

1
Protein-ligand data at scale to support machine learning.大规模蛋白质-配体数据以支持机器学习。
Nat Rev Chem. 2025 Jul 23. doi: 10.1038/s41570-025-00737-z.
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Human protein interactome structure prediction at scale with Boltz-2.利用Boltz-2大规模预测人类蛋白质相互作用组结构
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Prediction of peptide structural conformations with AlphaFold2.使用AlphaFold2预测肽的结构构象。
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Updated resources for exploring experimentally-determined PDB structures and Computed Structure Models at the RCSB Protein Data Bank.在RCSB蛋白质数据库中探索实验确定的PDB结构和计算结构模型的更新资源。
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Generative artificial intelligence performs rudimentary structural biology modeling.生成式人工智能进行基础结构生物学建模。
Sci Rep. 2024 Aug 21;14(1):19372. doi: 10.1038/s41598-024-69021-2.
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Impact of structural biology and the protein data bank on us fda new drug approvals of low molecular weight antineoplastic agents 2019-2023.2019-2023 年结构生物学和蛋白质数据库对美国食品和药物管理局批准的新型低分子量抗肿瘤药物的影响。
Oncogene. 2024 Jul;43(29):2229-2243. doi: 10.1038/s41388-024-03077-2. Epub 2024 Jun 17.
8
RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures.RCSB蛋白质数据库:通过探索实验测定和计算预测的原子水平3D生物结构,支持全球的研究与教育。
IUCrJ. 2024 May 1;11(Pt 3):279-286. doi: 10.1107/S2052252524002604.
9
Generative artificial intelligence performs rudimentary structural biology modeling.生成式人工智能可进行基础的结构生物学建模。
bioRxiv. 2024 May 13:2024.01.10.575113. doi: 10.1101/2024.01.10.575113.
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Systematic identification of conditionally folded intrinsically disordered regions by AlphaFold2.利用 AlphaFold2 系统识别条件折叠的固有无序区域。
Proc Natl Acad Sci U S A. 2023 Oct 31;120(44):e2304302120. doi: 10.1073/pnas.2304302120. Epub 2023 Oct 25.

本文引用的文献

1
Enhanced validation of small-molecule ligands and carbohydrates in the Protein Data Bank.小分子配体和碳水化合物在蛋白质数据库中的增强验证。
Structure. 2021 Apr 1;29(4):393-400.e1. doi: 10.1016/j.str.2021.02.004. Epub 2021 Mar 2.
2
The promise and the challenges of cryo-electron tomography.冷冻电镜断层成像的前景与挑战。
FEBS Lett. 2020 Oct;594(20):3243-3261. doi: 10.1002/1873-3468.13948. Epub 2020 Oct 23.
3
Integrative illustration for coronavirus outreach.冠状病毒宣传的综合插图。
PLoS Biol. 2020 Aug 6;18(8):e3000815. doi: 10.1371/journal.pbio.3000815. eCollection 2020 Aug.
4
Impact of the Protein Data Bank on antineoplastic approvals.蛋白数据库对抗肿瘤药物批准的影响。
Drug Discov Today. 2020 May;25(5):837-850. doi: 10.1016/j.drudis.2020.02.002. Epub 2020 Feb 14.
5
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.D3R 大分子对接挑战赛 4:蛋白质-配体构象、亲和力排序和相对结合自由能的盲态预测。
J Comput Aided Mol Des. 2020 Feb;34(2):99-119. doi: 10.1007/s10822-020-00289-y. Epub 2020 Jan 23.
6
Improved protein structure prediction using potentials from deep learning.利用深度学习势进行蛋白质结构预测的改进。
Nature. 2020 Jan;577(7792):706-710. doi: 10.1038/s41586-019-1923-7. Epub 2020 Jan 15.
7
Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures.联邦结构模型和数据:整合结构存档研讨会上的成果。
Structure. 2019 Dec 3;27(12):1745-1759. doi: 10.1016/j.str.2019.11.002. Epub 2019 Nov 25.
8
Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.连续评估配体蛋白预测:药物对接的每周社区挑战。
Structure. 2019 Aug 6;27(8):1326-1335.e4. doi: 10.1016/j.str.2019.05.012. Epub 2019 Jun 27.
9
Principles for Integrative Structural Biology Studies.整合结构生物学研究的原则。
Cell. 2019 May 30;177(6):1384-1403. doi: 10.1016/j.cell.2019.05.016.
10
The cryo-EM method microcrystal electron diffraction (MicroED).低温电子显微镜方法——微晶体电子衍射(MicroED)。
Nat Methods. 2019 May;16(5):369-379. doi: 10.1038/s41592-019-0395-x. Epub 2019 Apr 29.

开放获取数据:人工智能蛋白质结构预测方法的基石。

Open-access data: A cornerstone for artificial intelligence approaches to protein structure prediction.

机构信息

Research Collaboratory for Structural Bioinformatics Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA; Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA; Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, New Brunswick, NJ 08903, USA; Research Collaboratory for Structural Bioinformatics Protein Data Bank, San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, USA; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA.

Research Collaboratory for Structural Bioinformatics Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA; Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA; The Bridge Institute, Michelson Center for Convergent Bioscience, University of Southern California, Los Angeles, CA 90089, USA.

出版信息

Structure. 2021 Jun 3;29(6):515-520. doi: 10.1016/j.str.2021.04.010. Epub 2021 May 12.

DOI:10.1016/j.str.2021.04.010
PMID:33984281
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8178243/
Abstract

The Protein Data Bank (PDB) was established in 1971 to archive three-dimensional (3D) structures of biological macromolecules as a public good. Fifty years later, the PDB is providing millions of data consumers around the world with open access to more than 175,000 experimentally determined structures of proteins and nucleic acids (DNA, RNA) and their complexes with one another and small-molecule ligands. PDB data users are working, teaching, and learning in fundamental biology, biomedicine, bioengineering, biotechnology, and energy sciences. They also represent the fields of agriculture, chemistry, physics and materials science, mathematics, statistics, computer science, and zoology, and even the social sciences. The enormous wealth of 3D structure data stored in the PDB has underpinned significant advances in our understanding of protein architecture, culminating in recent breakthroughs in protein structure prediction accelerated by artificial intelligence approaches and deep or machine learning methods.

摘要

蛋白质数据库(PDB)于 1971 年成立,旨在将生物大分子的三维(3D)结构作为公共产品进行存档。五十年后,PDB 为全球数百万数据使用者提供了开放获取超过 175,000 种蛋白质和核酸(DNA、RNA)及其复合物与小分子配体的实验确定结构的途径。PDB 数据使用者在基础生物学、生物医学、生物工程、生物技术和能源科学领域从事工作、教学和学习。他们还代表农业、化学、物理和材料科学、数学、统计学、计算机科学和动物学,甚至是社会科学领域。储存在 PDB 中的大量 3D 结构数据为我们深入了解蛋白质结构提供了支持,最终促成了近年来在蛋白质结构预测方面的突破,这些突破得益于人工智能方法和深度学习或机器学习方法的加速。