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Calls for Papers - Archive

This is an archive of calls for papers for special issues. For current calls for papers, click here.

Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows

Modern data science approaches aim to properly interconnect information in order to generate new knowledge and reveal hidden relationships in the data. The open data revolution has given users explicit rights, via open licenses, to download, curate, and reshare results, leading to a democratization of data. Research environments can make use of large publicly available data sets in the domain of life sciences. For example, the impact of the CC-BY-SA licensing of ChEMBL, funded by the Wellcome Trust, has boosted the compound-target interaction modelling [1].

Data sets - from small molecules to new modalities, such as peptides and oligonucleotides among others - require careful data curation (including data integration, annotation, filtering, and standardization) before they can be used for purposes such as data analysis, visualization, or predictive modeling. It is recommended to generate reusable workflows to avoid tedious repetitive data curation tasks in the future. Furthermore, making scripts for data curation and analyses freely available to the scientific community is a fundamental component for comparability of research and of reproducible Open Science, a core vision of the Journal of Cheminformatics.

Studies analyzing biomedical data have gained interest through the ever increasing amount and diversity of publicly available life science data sets and can provide valuable insights into quality and composition of data sets, biases and trends of the data etc.

For this Special Collection we welcome contributions focusing on - but not limited to - cheminformatics workflows (such as Jupyter notebooks, RMarkdown, Common Workflow Language, Galaxy, KNIME workflows etc.) licensed with an OSI-approved [2] or Creative Commons license (CCZero, CC-BY, CC-BY-SA, but not ND and NC) [3], serving the curation and analysis of diverse life science data sets. The collection will highlight the need for automation, transparency, and re-usability of cheminformatics workflows in drug discovery and related fields, lower the barrier for effective usage of reproducible workflows, and should lay a basis for community-wide standards in the domain of data curation and analysis. The usability of the workflow(s) should be demonstrated on basis of (a) publicly available / open licensed data set(s).

The collection welcomes original papers and encourages the submission of educational papers / tutorials. We also encourage authors to participate in the pilot on using Citation Typing Ontology (CiTO) [4].

As for any research article, Journal of Cheminformatics will only publish research or software that is entirely reproducible by third parties. See detailed submission guidelines here.

References

  1. https://wellcome.org/press-release/open-access-drug-discovery-database-launches-half-million-compounds
  2. https://opensource.org/about
  3. https://creativecommons.org/
  4. https://www.biomedcentral.com/collections/cito

Keywords

Data analyses, data curation, data mining, open science, open data, drug discovery, cheminformatics workflows

Guest Editors

Barbara Zdrazil, Eva Nittinger, Alex Clark, Anna Gaulton

Chemical structures are at the core of the research in chemistry. In several applications, the chemical structures available in the physically exemplified chemical space are used. This includes virtual and “on-demand” libraries populated by chemical structures already constructed but not synthesized yet. However, it is well-known that the chemical space is huge and there is an increasing need to automatically generate novel chemical structures. Such need is evident in areas such as drug discovery, metabolomics, and planned organic synthesis.

The main objective of this special collection in the Journal of Cheminformatics is to show recent advances, applications, challenges in the enumeration of chemical structures: from the design to the analysis and use of either small, focused data sets, to large compound libraries. Analysis and handling of the newly constructed chemical structures include the storage, mining, integration of the constructed structures with other existing data sets, and curation.

The collection welcomes original papers and encourages the submission of tutorials (outlined in the recent Editorial "Learning cheminformatics") to foster the interest of the journal to contribute to the education of cheminformatics.

As any research article, Journal of Cheminformatics will only publish research or software that is entirely reproducible by third parties. See full and detail submission guidelines here.

Keywords

Structure enumeration, drug discovery, metabolomics, data mining, chemical space, synthesis design, high-throughput screening, virtual and on-demand libraries

Guest Editors

José L. Medina-Franco, Emma Schymanski, Christoph Steinbeck

Call for papers: Big Data in Chemistry

The increasing volume of biomedical data in chemistry and life sciences requires the development of new methodologies and approaches for their analysis. Artificial Intelligence (AI) and machine learning, especially neural networks, are increasingly used in the chemical industry, in particular with respect to Big Data.

 The goal of this special issue is to show progress and exemplify the current needs, trends and requirements for machine learning in chemical data analysis. In particular it will focus on the use of chemical informatics and machine learning methodologies to analyse chemical Big Data, e.g. to predict biological activities and physico-chemical properties, facilitate property-oriented data mining, predict biological targets for compounds on a large scale, design new chemical compounds, and analyse large virtual chemical spaces.

 The issue will mainly contain a selection of articles to be presented during the BIGCHEM special session of the International Conference on Artificial Neural Networks (ICANN2019), which is co-organized by the European Neural Network Society and the Horizon2020 Marie Skłodowska-Curie Innovative Training Networks European Industrial Doctorate “Big Data in Chemistry” project. The papers will be published as an article collection in Journal of Cheminformatics – all papers published in the journal are published immediately as open-access articles under a CC-BY license, with copyright held by the authors.

 The submission to this issue will be open until the start of the conference in September 2019. Prospective authors who will submit and present their studies at ICANN2019 are eligible for a 25% discount on the journal’s article-processing charge. For more information on this, please contact either the journal or the issue organiser.

The deadline for submission of an extended abstract to ICANN2019 has passed, and it is no longer possible to sumit an abstract to the conference.

The deadline for submission of full text articles to this issue is December 31st, 2019.

 Edited by Igor V. Tetko

Call for papers: Making the most of supplementary information in Additional Files

Supplementary information in Additional Files associated with journals articles regularly contain machine readable data. The Journal of Cheminformatics archives such data as Open Data on Figshare (https://springernature.figshare.com/CHIN). These supplementary information is deliberately left out of the main manuscript, but gives authors the freedom to present data in the way they find most suitable. Unfortunately, because it is not part of the main article, is not always clear to reviewers how Additional Files should be reviewed. Similarly, to the reader it is often unclear how this information can be reused.

Additional Files are both viewed and download a lot, as is clear from these statistics:

New Content Item

However, while Figshare provides a sufficient amount of metadata about the Additional Files, the data in those files most certainly can be made a lot more FAIR (doi:10.1038/sdata.2016.18): findable, accessible, interoperable, and reusable.

Journal of Cheminformatics announces a special article collection on Making the most of supplementary information in Additional Files. We invite authors to make the most of the Additional Files, write up their reuse story, and submit this to the new collection. Articles should use data from at least three papers, of which at least one from the Journal of Cheminformatics paper. All reused supplementary data must be Open Data (CC-BY or more liberal) for all papers, however.

The type of reuse is up to the author. The submission may be a Research article, studying the quality of the data or about comparing data from various articles. The submission can also describe a Methodology or Software to automate extraction of data from Additional Files and prepare this for submission to public databases (e.g. Wikidata). A critical Commentary may be suitable but needs to be discussed with the Editors-in-Chief first.

The deadline for submission is February 1st, 2019.

Please submit manuscripts using the online system, and select the special article collection Making the most of supplementary information in Additional Files.

Journal of Cheminformatics levies an article-processing charge (APC) for each article accepted for publication. For assistance with the APC for authors who do not have access to APC funding, please visit our OA Funding Support Service page, or get in touch with Editorial at the email below.

For further information or queries contact the Publishing Editor at samuel.winthrop@springernature.com

Call for papers: Proceedings of the 11th International Conference on Chemical Structures

The 11th International Conference on Chemical Structures (ICCS 2018) will be held on May 27-31, 2018. Building on past successes of this well-known conference series, the 2018 event will offer a strong scientific program covering all aspects of cheminformatics, molecular modeling and computer-aided drug design. For this international event, the organizers are seeking oral and poster presentations of novel research and emerging technologies for the plenary sessions on the topics Cheminformatics Methods, Structure-Activity and Structure-Property Prediction, Structure-Based Drug Design and Virtual Screening, Analysis of Large Chemical Data Sets, Integration of Chemical Information, and Dealing with Biological Complexity.

Journal of Cheminformatics announces a special article collection titled “Proceedings of the 11th International Conference on Chemical Structures”. We invite authors whose papers were accepted for ICCS 2018 to submit an extended version to this special article collection. Please note that submissions must fall within the scope of the journal, and be conform the journal’s expectations of Open Science. If in doubt about acceptable use proprietary components, please send a presubmission inquiry.

Papers will be continuously peer-reviewed according to Journal of Cheminformatics author guidelines and published to a specific collection page on the journal, as well as in the regular volume. Copyright for the publications remains with the authors under a Creative Commons licence, unless a public domain licence (e.g. US Government) is required. Please note that journal guidelines differ slightly from the ICCS meeting guidelines. Authors are referred to the Journal author guidelines for details.

The deadline for submission is December 1st, 2018. Please submit manuscripts using the online system, and select the special article collection “Proceedings of the 11th International Conference on Chemical Structures” and mention the ICCS contribution title on which the manuscript is based. Please note that review papers will not be considered for this article collection. This special article collection for Journal of Cheminformatics is Guest Edited by Gerard van Westen (Leiden University, The Netherlands) and Markus Wagener (Grünenthal, Germany).

Journal of Cheminformatics levies an article-processing charge (APC) for each article accepted for publication. For assistance with the APC for authors who do not have access to APC funding, please visit our OA Funding Support Service page, or get in touch with Editorial at the email below.

For further information or queries contact the Publishing Editor at samuel.winthrop@springer.com

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