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Featured video: 3D molecular models at the touch of a button

In "Programmatic conversion of crystal structures into 3D printable files using Jmol", Vincent Scalfani et al. present a programmatic method that allows for facile conversion of thousands of crystal structures directly into 3D printable files. 



Novel applications of machine learning in cheminformatics
Edited by Ola Spjuth
Collection published: 21 February 2018


Cross journal collection
Jean-Claude Bradley Memorial Series
Edited by Andrew SID Lang, Antony Williams
Collection published: 22 March 2015


6th Joint Sheffield Conference on Chemoinformatics
Collection published: 29 July 2013


The IUPAC International Chemical Identifier (InChI) and its influence on the domain of chemical information
Edited by Antony Williams
Collection published: 13 December 2012

Semantic physical science
Edited by Henry Rzepa, Peter Murray-Rust
Collection published: 3 August 2012


Visions of a semantic molecular future
Collection published: 14 October 2011

RDF technologies in chemistry
Edited by Egon Willighagen, Martin Paul Braendle
Collection published: 13 May 2011

Collection published: 27 January 2011

Aims and Scope

Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.

Read the full scope here.

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

The Journal of Cheminformatics announces a special article collection titled “Proceedings of the 11th International Conference on Chemical Structures”, Guest Edited by Gerard van Westen and Markus Wagener. We invite all authors whose papers were accepted for ICCS 2018 to submit an extended version to this special article collection.

Read more here.

Editors' profiles

Rajarshi Guha
Rajarshi Guha is an informatics research scientist in the Division of Pre-Clinical Innovation at NCATS. He is involved in small molecule development projects in a variety of therapeutic areas including rare cancers and infectious diseases. He is also involved in software and algorithm development in the areas of cheminformatics methods and large scale infrastructure projects including Pharos ( BARD ( and the Trans-NIH RNAi Screening Initiative. His research interests focus on methodology development to analyze and visualize chemical biology datasets, with specific focus on techniques to link chemical structure information to molecular, bibliographic, genomic and clinical covariates to explain the effects of small molecules in the context of larger biological systems.

Egon Willighagen
Egon Willighagen is a researcher in the BiGCaT Department for Bioinformatics and teacher at Maastricht University in The Netherlands. His research projects focus on using and developing new cheminformatics and chemometrics approaches to explain biological phenomena in metabolic diseases, drug discovery, and toxicology.

The research develops and contributes to open source and open data projects including BridgeDb, eNanoMapper, the Chemistry Development Kit (CDK), Bioclipse, and linked open data projects such as WikiPathways, the CHEMINF ontology, and Open PHACTS.


2016 Journal Metrics

  • Speed
    42 days from submission to first decision
    15 days from acceptance to publication

    1358.5 Usage Factor

    Social Media Impact
    1,717 mentions

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