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Featured article: International chemical identifier for reactions (RInChI)

The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.00), funded by the InChI Trust, is now available for download (http://www.inchi-trust.org/downloads/). This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data.

Articles

2018

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

2015

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

2013

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

2012

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

2011

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

PubChem3D
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.

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Editor profiles

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Rajarshi Guha is the Associate Director of Informatics at Vertex Pharmaceuticals where he leads the cheminformatics group that is responsible for informatics needs in high throughput screening, library design & enhancement and in vitro toxicology. Prior to joining Vertex, he spent 9 years at as a research scientist in the Division of Pre-Clinical Innovation at NCATS. His work has ranged from small molecule development projects in a variety of therapeutic areas (including rare cancers and infectious diseases) to software and algorithm development in the areas of cheminformatics methods and large-scale infrastructure projects including Pharos, BARD and the Trans-NIH RNAi Screening Facility.

His research interests focus on method & infrastructure 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.

New Content ItemEgon 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.

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2017 Journal Metrics

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    80 days from submission to first decision
    136 days from submission to acceptance
    15.7 days from acceptance to publication

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