Journal articles on InChI

A selection of references to articles and presentations that use InChI is listed below:

  • InChI Version 1.06: Now More Than 99.99 % Reliable
    J.M. Goodman, I. Pletnev, P. Thiessen, E. Bolton and S.R. Heller
    J. Cheminformatics 2021, 13, 40
    DOI: 10.1186/s13321-021-00517-z (24 May 2021)
  • Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2
    Dhaked, Devendra K.; Ihlenfeldt, Wolf-Dietrich; Patel, Hitesh; Delannee, Victorien; Nicklaus, Marc C
    J. Chem. Inf. Model. 2020, 60, 1253-1275.
    DOI: 10.1021/acs.jcim.9b01080
  • Capturing mixture composition: an open machine-readable format for representing mixed substances
    Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
    J. Cheminformatics 2019, 11, 33.
    DOI: 10.1186/s13321-019-0357-4
  • International chemical identifier for reactions (RInChI)
    G. Grethe, G. Blanke, H. Kraut and J. M. Goodman
    J. Cheminformatics 2018, 10, 22.
    DOI: 10.1186/s13321-018-0277-8
  • A possible extension to the RInChI as a means of providing machine readable process data
    P.‐M. Jacob, T. Lan, J. M. Goodman and A. A. Lapkin
    J. Cheminformatics 2017, 9, 23
    DOI: 10.1186/s13321-017-0210-6
  • InChI, the IUPAC International Chemical Identifier
    Stephen R Heller, Alan McNaught, Igor Pletnev, Stephen Stein and Dmitrii Tchekhovskoi,
    J. Cheminformatics, 2015, 7:23
    DOI: 10.1186/s13321-015-0068-4
  • International chemical identifier for reactions (RInChI)
    G. Grethe, J. M. Goodman and C. H. G. Allen
    J. Cheminformatics 2013, 5, 45.
    DOI: 10.1186/1758-2946-5-45
  • Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
    T. Thalheim et al
    J. Chem. Inf. Model., Publication Date (Web): June 29, 2010;
    DOI: 10.1021/ci1001179
  • Mining Patents Using Molecular Similarity Search
    J. Rhodes, S. Boyer, J. Kreulen, Y. Chen, and P. Ordonez
    Pac. Symp. Biocomput., 2007, 304-315.
    pdf [https://psb.stanford.edu/psb-online/proceedings/psb07/rhodes.pdf]
  • SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing, Omer Casher and Henry S. Rzepa
    J. Chem. Inf. Model.; 2006; ASAP Web Release Date: 01-Nov-2006
    DOI: 10.1021/ci060139e
  • Chemical Structure Indexing of Toxicity Data on the Internet: Moving toward a Flat World
    A. M. Richard, G. L. Swirsky, and M. C. Nicklaus
    Current Opinion in Drug Discovery and Development, 2006, 9:314-325
  • Bringing Chemical Data onto the Semantic
    Web, K. R. Taylor, R. J. Gledhill, J. W. Essex, J. G. Frey, S. W. Harris and D. C. De Roure
    J. Chem. Inf. Model., 2006, 46(3), 939-952
    DOI: 10.1021/ci050378m
  • A Computer-Aided Drug Discovery System for Chemistry Teaching
    Robert Gledhill, Sarah Kent, Brian Hudson, W. Graham Richards, Jonathan W. Essex, and Jeremy G. Frey
    J. Chem. Inf. Model., 2006, 46(3), 960-970
    DOI: 10.1021/ci050383q
  • Analysis of a Set of 2.6 Million Unique Compounds gathered from the Libraries of 32 Chemical Providers
    A. Monge, A. Arrault, C. Marot and L. Morin-Allory, presented at the 10th Electronic Computational Chemistry Conference, April 2005
  • Application of InChI to Curate, Index, and Query 3-D Structures
    M.D. Prasanna, J. Vondrasek, A. Wlodawer and T.N. Bhat
    Proteins: Structure, Function, and Bioinformatics, 2005, 60, 1-4
    DOI: 10.1002/prot.20469
  • Enhancement of the Chemical Semantic Web Through the Use of InChI Identifiers
    S.J. Coles, N.E. Day, P. Murray-Rust, H.S. Rzepa and Y. Zhang
    Org. Biomol. Chem., 2005, 3(10), 1832-1834
    DOI: 10.1039/b502828k
  • Representation and Use of Chemistry in the Global Electronic Age
    P. Murray-Rust, H.S. Rzepa, S.M. Tyrrell and Y. Zhang
    Org. Biomol. Chem., 2004, 3192-3203 [www.ch.ic.ac.uk/rzepa/obc/]
  • P. Murray-Rust, H. S. Rzepa and Y. Zhang, Googling for INChIs; A Remarkable Method of Chemical Searching, W3C Workshop on Semantic Web for Life Sciences, 27-28 October 2004, Cambridge, Massachusetts USA.
  • P. Murray-Rust, H. S. Rzepa and S. Stein, The InChI as an LSID for Molecules in Lifescience, W3C Workshop on Semantic Web for Life Sciences, 27-28 October 2004, Cambridge, Massachusetts USA.