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Milestones in Cheminformatics

Edited by:

Karina Martinez-Mayorga, PhD, National Autonomous University of Mexico, Mexico
Jos茅 L. Medina-Franco, PhD, FRSC, National Autonomous University of Mexico, Mexico
 

Submission Status: Closed   

This collection is no longer accepting submissions.


 is calling for submissions to our Collection on Milestones in Cheminformatics. In light of the 15th anniversary of the Journal of Cheminformatics, we introduce this special collection of Commentaries entitled Milestones in Cheminformatics.
Pioneers and experts will discuss what, in their views, are the greatest of all time concepts, methodologies, and developments that have pushed the boundaries of cheminformatics to its current form, as well as forthcoming challenges and opportunities

  1. Cheminformatics and chemical databases are essential to drug discovery. However, machine learning (ML) and artificial intelligence (AI) methodologies are changing the way in which chemical data is used. How wi...

    Authors: Rachelle J. Bienstock
    Citation: Journal of Cheminformatics 2025 17:46
    Content type: Comment Published on:

  2. Cheminformatics has significantly transformed over the past four decades, evolving from a field dominated by proprietary systems to one increasingly embracing open science principles. In its early years, chemi...

    Authors: Christoph Steinbeck
    Citation: Journal of Cheminformatics 2025 17:44
    Content type: Comment Published on:

  3. Authors: Antony J. Williams and Ann M. Richard
    Citation: Journal of Cheminformatics 2025 17:40
    Content type: Comment Published on:

  4. In October 2024 we celebrated the 15th anniversary of the first launch of ChEMBL, Europe鈥檚 most impactful, open-access drug discovery database, hosted by EMBL鈥檚 European Bioinformatics Institute (EMBL-EBI). Th...

    Authors: Barbara Zdrazil
    Citation: Journal of Cheminformatics 2025 17:32
    Content type: Review Published on:

  5. Traditional best practices for quantitative structure activity relationship (QSAR) modeling recommend dataset balancing and balanced accuracy (BA) as the key desired objective of model development. This study ...

    Authors: James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha and Alexey V. Zakharov
    Citation: Journal of Cheminformatics 2025 17:7
    Content type: Comment Published on:

  6. Chemistry has diversified from a basic understanding of the elements to studying millions of highly diverse molecules and materials, which together are conceptualized as the chemical space. A map of this chemi...

    Authors: Jean-Louis Reymond
    Citation: Journal of Cheminformatics 2025 17:6
    Content type: Comment Published on:

  7. Over the past ~鈥�25 years, chemoinformatics has evolved as a scientific discipline, with a strong foundation in pharmaceutical research and scientific roots that can be traced back to the late 1950s. It covers ...

    Authors: J眉rgen Bajorath
    Citation: Journal of Cheminformatics 2024 16:124
    Content type: Comment Published on:

  8. This article highlights research from the last century that has provided the basis for the searching techniques that are used in present-day cheminformatics systems, and thus provides an acknowledgement of the...

    Authors: Peter Willett
    Citation: Journal of Cheminformatics 2024 16:120
    Content type: Comment Published on:

About the Collection

is calling for submissions to our Collection on Milestones in Cheminformatics. In light of the 15th anniversary of the Journal of Cheminformatics, we introduce this special collection of Commentaries entitled Milestones in Cheminformatics. 

Pioneers and experts will discuss what, in their views, are the greatest of all time concepts, methodologies, and developments that have pushed the boundaries of cheminformatics to its current form, as well as forthcoming challenges and opportunities. Broad topics include: 

鈥�    an overall account of the cheminformatics field; 
鈥�    theoretical aspects and applications of chemical spaces; 
鈥�    education; 
鈥�    publishing; 
鈥�    predictive models of bioactivity; 
鈥�    job market/career development; 
鈥�    compound databases; 
鈥�    data analysis and visualization; 
鈥�    open science/open data; 
鈥�    and software / web-servers.

Submission Guidelines

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This Collection welcomes submission of commentaries. Should you wish to submit a different article type, please read our to confirm that type is accepted by the journal. 

Articles for this Collection should be submitted via our submission system, Snapp. Please, select the appropriate Collection title 鈥淢ilestones in Cheminformatics" under the 鈥淒etails鈥� tab during the submission stage.

Articles will undergo the journal鈥檚 standard  and are subject to all the journal鈥檚 standard policies. Articles will be added to the Collection as they are published.

The Editors have no competing interests with the submissions which they handle through the peer-review process. The peer-review of any submissions for which the Editors have competing interests is handled by another Editorial Board Member who has no competing interests.