Journal of Cheminformatics

Welcome to BMC

We are delighted to announce that Journal of Cheminformatics is now part of the BMC family of journals. The BMC website already receives over 100 million views per year and has expanded beyond biomedicine into the physical sciences, mathematics and engineering disciplines to offer a wider portfolio of subject fields on a single platform for authors considering open access publishing. Bookmark our new URL and make sure to sign up to our article alerts (https://jcheminf.biomedcentral.com/) so you can keep up with all of the latest research and articles and read more about BMC’s pioneering spirit.

Featured article - Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications

The Ketcher editor, available as an Open Source software package for drawing chemical structures, has been expanded to include several features that allow storage, management and application of templates, as well as the use of symbols for a planning and processing of solid phase synthesis. In addition, tools for the drawing of coordinative bonds to represent e.g. organometallic compounds were added. The editor has been implemented into an Electronic Lab Notebook (ELN) application which enables the use of the Ketcher editor for advanced operations in chemistry research.

Content type: Research article
| 12 November 2018

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Authors: Phyo Phyo Kyaw Zin, Gavin Williams and Denis Fourches
Content type: Research article
| 26 October 2018

An automated framework for NMR chemical shift calculations of small organic molecules

Authors: Yasemin Yesiltepe, Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas, Mark I. Borkum, Patrick N. Reardon, Nancy M. Washton, Thomas O. Metz, Justin G. Teeguarden, Niranjan Govind and Ryan S. Renslow
Content type: Research article
| 25 October 2018

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

Authors: César R. García-Jacas, Lisset Cabrera-Leyva, Yovani Marrero-Ponce, José Suárez-Lezcano, Fernando Cortés-Guzmán, Mario Pupo-Meriño and Ricardo Vivas-Reyes
Content type: Research article
| 11 October 2018

A new chemoinformatics approach with improved strategies for effective predictions of potential drugs

Authors: Ming Hao, Stephen H. Bryant and Yanli Wang
Content type: Research article
| 11 October 2018

Evaluating parameters for ligand-based modeling with random forest on sparse data sets

Authors: Alexander Kensert, Jonathan Alvarsson, Ulf Norinder and Ola Spjuth

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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.

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Editor profiles

Editors-in-Chief:

Egon Willighagen is a researcher in the BiGCaT Department for Bioinformatics and teacher at Maastricht University in the Netherlands.

New Content Item 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.

Associate Editor:

Nina Jeliazkova, Idea Consult Ltd., Bulgaria

Journal of Cheminformatics

Welcome to BMC

Featured article - Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications

Articles

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

An automated framework for NMR chemical shift calculations of small organic molecules

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

A new chemoinformatics approach with improved strategies for effective predictions of potential drugs

Evaluating parameters for ligand-based modeling with random forest on sparse data sets

2018

2015

2013

2012

2011

Aims and Scope

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

Latest Tweets

Editor profiles

Editors-in-Chief:

Associate Editor:

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Journal of Cheminformatics

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