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Chemistry

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Showing 1-20 of 886 results

  1. Cheminformatics Microservice: unifying access to open cheminformatics toolkits

    In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various...

    Venkata Chandrasekhar, Nisha Sharma, ... Kohulan Rajan in Journal of Cheminformatics
    Article Open access 16 October 2023

  2. School of cheminformatics in Latin America

    We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and...

    Karla Gonzalez-Ponce, Carolina Horta Andrade, ... Barbara Zdrazil in Journal of Cheminformatics
    Article Open access 19 September 2023

  3. CPSign: conformal prediction for cheminformatics modeling

    Conformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing...

    Staffan Arvidsson McShane, Ulf Norinder, ... Ola Spjuth in Journal of Cheminformatics
    Article Open access 28 June 2024

  4. Commentary: the first twelve years of the Journal of Cheminformatics

    This commentary provides an overview of the publications in, and the citations to, the first twelve volumes of the Journal of Cheminformatics ,...

    Peter Willett in Journal of Cheminformatics
    Article Open access 13 June 2022

  7. Biomedical data analyses facilitated by open cheminformatics workflows

    Eva Nittinger, Alex Clark, ... Barbara Zdrazil in Journal of Cheminformatics
    Article Open access 17 April 2023

  8. ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations

    The introduction of machine learning to small molecule research– an inherently multidisciplinary field in which chemists and data scientists combine...

    Christina Humer, Henry Heberle, ... Marc Streit in Journal of Cheminformatics
    Article Open access 04 April 2022

  9. Improving reproducibility and reusability in the Journal of Cheminformatics

    Charles Tapley Hoyt, Barbara Zdrazil, ... Eva Nittinger in Journal of Cheminformatics
    Article Open access 30 June 2023

  10. Diversifying cheminformatics

    Barbara Zdrazil, Rajarshi Guha in Journal of Cheminformatics
    Article Open access 25 April 2022

  12. Cheminformatics Approaches Aiding the Design and Selection of DNA-Encoded Libraries

    The combinatorial nature of DNA-Encoded Libraries (DEL) creates a vast number of compounds covering a wide range of chemistry space, enabling DEL...
    Hongyao Zhu, Justin I. Montgomery, Robert V. Stanton in DNA-Encoded Libraries
    Chapter 2022

  13. FAIR chemical structures in the Journal of Cheminformatics

    The ability to access chemical information openly is an essential part of many scientific disciplines. The Journal of Cheminformatics is leading the...

    Emma L. Schymanski, Evan E. Bolton in Journal of Cheminformatics
    Article Open access 07 July 2021

  14. Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents

    Purpose

    Wiswesser Line Notation (WLN) is a old line notation for encoding chemical compounds for storage and processing by computers. Whilst the...

    Michael Blakey, Samantha Pearman-Kanza, Jeremy G. Frey in Journal of Cheminformatics
    Article Open access 15 April 2024

  15. GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

    Many contemporary cheminformatics methods, including computer-aided de novo drug design, hold promise to significantly accelerate and reduce the cost...

    M. Sicho, X. Liu, ... G. J. P. van Westen in Journal of Cheminformatics
    Article Open access 25 September 2021

  18. Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study

    Parkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the aging...

    Begoña Talavera Andújar, Dagny Aurich, ... Emma L. Schymanski in Analytical and Bioanalytical Chemistry
    Article Open access 13 July 2022

  19. Reply to “FAIR chemical structure in the Journal of Cheminformatics”

    Rajarshi Guha, Nina Jeliazkova, ... Barbara Zdrazil in Journal of Cheminformatics
    Article Open access 07 July 2021

  20. What is the role of cheminformatics in a pandemic?

    Rajarshi Guha, Egon Willighagen, ... Nina Jeliazkova in Journal of Cheminformatics
    Article Open access 02 March 2021
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