A crystallographic perspective on sharing data and knowledge

被引:25
作者
Bruno, Ian J. [1 ]
Groom, Colin R. [1 ]
机构
[1] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England
关键词
Crystallography; Data; Knowledge; Sharing; Sustainability; CRYSTAL-STRUCTURE; RETRIEVAL; MOLECULE; ACCESS; SITES;
D O I
10.1007/s10822-014-9780-9
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.
引用
收藏
页码:1015 / 1022
页数:8
相关论文
共 55 条
  • [1] PHENIX: a comprehensive Python']Python-based system for macromolecular structure solution
    Adams, Paul D.
    Afonine, Pavel V.
    Bunkoczi, Gabor
    Chen, Vincent B.
    Davis, Ian W.
    Echols, Nathaniel
    Headd, Jeffrey J.
    Hung, Li-Wei
    Kapral, Gary J.
    Grosse-Kunstleve, Ralf W.
    McCoy, Airlie J.
    Moriarty, Nigel W.
    Oeffner, Robert
    Read, Randy J.
    Richardson, David C.
    Richardson, Jane S.
    Terwilliger, Thomas C.
    Zwart, Peter H.
    [J]. ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2010, 66 : 213 - 221
  • [2] CIF applications. XV. enCIFer: a program for viewing, editing and visualizing CIFs
    Allen, FH
    Johnson, O
    Shields, GP
    Smith, BR
    Towler, M
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 : 335 - 338
  • [3] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION
    ALLEN, FH
    BELLARD, S
    BRICE, MD
    CARTWRIGHT, BA
    DOUBLEDAY, A
    HIGGS, H
    HUMMELINK, T
    HUMMELINKPETERS, BG
    KENNARD, O
    MOTHERWELL, WDS
    RODGERS, JR
    WATSON, DG
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT): : 2331 - 2339
  • [4] THE DEVELOPMENT OF VERSION-3 AND VERSION-4 OF THE CAMBRIDGE STRUCTURAL DATABASE SYSTEM
    ALLEN, FH
    DAVIES, JE
    GALLOY, JJ
    JOHNSON, O
    KENNARD, O
    MACRAE, CF
    MITCHELL, EM
    MITCHELL, GF
    SMITH, JM
    WATSON, DG
    [J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (02): : 187 - 204
  • [5] LATTICES AND REDUCED CELLS AS POINTS IN 6-SPACE AND SELECTION OF BRAVAIS LATTICE TYPE BY PROJECTIONS
    ANDREWS, LC
    BERNSTEIN, HJ
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1988, 44 : 1009 - 1018
  • [6] [Anonymous], 2002, ACM Transactions on Internet Technology, DOI [10.1145/514183.514185, DOI 10.1145/514183.514185]
  • [7] De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
    Baias, Maria
    Dumez, Jean-Nicolas
    Svensson, Per H.
    Schantz, Staffan
    Day, Graeme M.
    Emsley, Lyndon
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 135 (46) : 17501 - 17507
  • [8] Bastow R, 2010, EMBO REP, V11, P730, DOI 10.1038/embor.2010.145
  • [9] New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
    Belsky, A
    Hellenbrandt, M
    Karen, VL
    Luksch, P
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 : 364 - 369
  • [10] Who Will Pay for Public Access to Research Data?
    Berman, Francine
    Cerf, Vint
    [J]. SCIENCE, 2013, 341 (6146) : 616 - 617