Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.
Welcome
Collection open to submissions
Evaluating AI and machine learning models in cheminformatics: benchmarking techniques and case studies
This collection aims to advance the field by presenting benchmarking methodologies and case studies that highlight the use of AI and machine learning models in cheminformatics. We seek contributions that provide detailed evaluations of computational tools, innovative benchmarking frameworks, and comprehensive case studies demonstrating the effectiveness of these models in predicting chemical properties.
Featured article
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery
In October 2024 we celebrated the 15th anniversary of the first launch of ChEMBL, Europe’s most impactful, open-access drug discovery database, hosted by EMBL’s European Bioinformatics Institute (EMBL-EBI). This is a good moment to reflect on ChEMBL’s history, the role that ChEMBL plays in Cheminformatics and Drug Discovery as well as innovations accelerated using data extracted from it. The review closes by discussing current challenges and possible directions that need to be taken to guarantee that ChEMBL continues to be the pioneering resource for highly curated, open bioactivity data on the European continent and beyond.
Featured collections
This special collection of commentaries is introduced for celebrating the 15th anniversary of the Journal of Cheminformatics. Pioneers and experts presents the greatest of all concepts, methodologies, and developments that have pushed the boundaries of cheminformatics to its current form, as well as forthcoming challenges and opportunities.
The dramatic increase in the use of Artificial Intelligence (AI) and traditional machine learning methods in different scientific fields has become an essential asset in the future development of the chemical industry, including the pharmaceutical, agro biotech, and other chemical sectors. This collection discusses about the cutting-edge contributions in the rapidly evolving field of AI-driven drug discovery.
Articles
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Crossover operators for molecular graphs with an application to virtual drug screening
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NanoBinder: a machine learning assisted nanobody binding prediction tool using Rosetta energy scores
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Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach
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UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines*
2025
Evaluating AI and machine learning models in cheminformatics: benchmarking techniques and case studies
Open for submission
Research from the 13th International Conference on Chemical Structures
Open for submission
2024
Milestones in Cheminformatics
Closed. This collection is no longer accepting submissions.
AI in Drug Discovery
Closed. This collection is no longer accepting submissions.
2023
Research from the Ninth Joint Sheffield Conference on Chemoinformatics
Started publishing: 21 December 2023
Improving Reproducibility and Reusability in the Journal of Cheminformatics
Started publishing: 30 June 2023
2022
Research from 12th International Conference on Chemical Structures
Started publishing: 3 October 2022
Diversifying cheminformatics
Started publishing: 2 August 2022
2021
Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows
Edited by Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil
Started publishing: 2 July 2021
2020
In Silico Structure Generation: Recent Developments, Applications, and Challenges
Edited by José L. Medina-Franco, Emma Schymanski, Christoph Steinbeck
Started publishing: 27 October 2020
Citation Typing Ontology (CiTO) Pilot
Edited by Egon Willighagen
Started publishing: 28 July 2020
2019
Big Data in Chemistry
Edited by Igor V. Tetko
Started publishing: 8 August 2019
Proceedings of the 11th International Conference on Chemical Structures
Edited by Gerard van Westen and Markus Wagener
Started publishing: 14 February 2019
Programming Languages for Chemical Information
Edited by Rajarshi Guha
Started publishing: 5 February 2019
2018
BioCreative V.5
Edited by Martin Krallinger, Obdulia Rabal, Anália Lourenço, Alfonso Valencia
Started publishing: 14 December 2018
Novel applications of machine learning in cheminformatics
Edited by Ola Spjuth
Started publishing: 21 February 2018
2015
Cross journal collection
Jean-Claude Bradley Memorial Series
Edited by Andrew SID Lang, Antony Williams
Started publishing: 22 March 2015
2013
6th Joint Sheffield Conference on Chemoinformatics
Started publishing: 29 July 2013
2012
The IUPAC International Chemical Identifier (InChI) and its influence on the domain of chemical information
Edited by Antony Williams
Started publishing: 13 December 2012
Semantic physical science
Edited by Henry Rzepa, Peter Murray-Rust
Started publishing: 3 August 2012
2011
Visions of a semantic molecular future
Started publishing: 14 October 2011
RDF technologies in chemistry
Edited by Egon Willighagen, Martin Paul Braendle
Started publishing: 13 May 2011
PubChem3D
Started publishing: 27 January 2011
2023
Improving reproducibility and reusability in the Journal of Cheminformatics
Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martinez-Mayorga & Eva Nittinger
30 June 2023
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics’ Scientific Contribution Statement
Barbara Zdrazil, Rajarshi Guha, Karina Martinez-Mayorga & Nina Jeliazkova
15 January 2024
Biomedical data analyses facilitated by open cheminformatics workflows
Eva Nittinger, Alex Clark, Anna Gaulton & Barbara Zdrazil
17 April 2023
A look back at a pilot of the citation typing ontology
Rajarshi Guha, Barbara Zdrazil, Nina Jeliazkova & Karina Martinez-Mayorga
3 February 2023
2022
Diversifying cheminformatics
Barbara Zdrazil and Rajarshi Guha
25 April 2022
2021
What is the role of cheminformatics in a pandemic?
Rajarshi Guha, Egon Willighagen, Barbara Zdrazil & Nina Jeliazkova
2 March 2021
2020
From Big Data to Artificial Intelligence: chemoinformatics meets new challenges
Igor V. Tetko & Ola Engkvist
18 December 2020
Adoption of the Citation Typing Ontology by the Journal of Cheminformatics
Egon Willighagen
28 July 2020
Learning cheminformatics
Rajarshi Guha & Egon Willighagen
20 January 2020
2019
Journal of Cheminformatics, ORCID, and GitHub
Egon Willighagen, Nina Jeliazkova & Rajarshi Guha
8 July 2019
Implementing cheminformatics
Rajarshi Guha
5 February 2019
2018
Novel applications of Machine Learning in cheminformatics
Ola Spjuth
6 September 2018
2017
Helping to improve the practice of cheminformatics
Rajarshi Guha & Egon Willighagen
2013
Cheminformatics for the masses: a chance to increase educational opportunities for the next generation of cheminformaticians
David J Wild
5 July 2013
2012
InChI: connecting and navigating chemistry
Antony J Williams
13 December 2012
Semantic physical science
Peter Murray-Rust & Henry S Rzepa
3 August 2012
2011
Semantic science and its communication - a personal view
Peter Murray-Rust
14 October 2011
Resource description framework technologies in chemistry
Egon L Willighagen & Martin P Brändle
13 May 2011
2009
Grand challenges for cheminformatics
David J Wild
Journal announcements
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Annual Journal Metrics
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Citation Impact
Journal Impact Factor: 5.7 (2024)
5-year Journal Impact Factor: 8.9 (2024)
Source Normalized Impact per Paper (SNIP): 1.792 (2024)
SCImago Journal Rank (SJR): 1.570 (2024)Speed
Submission to first editorial decision (median days): 9
Submission to acceptance (median days): 131
Usage 2024
Downloads: 1,615,511
Altmetric mentions: 886Citations
Click here to see citation distribution in recent years -