Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.
SYBA (SYnthetic Bayesian Accessibility) is a fragment-based method for the rapid classification of organic compounds as easy- (ES) or hard-to-synthesize (HS). It is based on a Bernoulli naïve Bayes classifier that is used to assign SYBA score contributions to individual fragments based on their frequencies in the database of ES and HS molecules. SYBA was trained on ES molecules available in the ZINC15 database and on HS molecules generated by the Nonpher methodology. SYBA was compared with a random forest, that was utilized as a baseline method, as well as with other two methods for synthetic accessibility assessment: SAScore and SCScore. When used with their suggested thresholds, SYBA improves over random forest classification, albeit marginally, and outperforms SAScore and SCScore. However, upon the optimization of SAScore threshold (that changes from 6.0 to – 4.5), SAScore yields similar results as SYBA. Because SYBA is based merely on fragment contributions, it can be used for the analysis of the contribution of individual molecular parts to compound synthetic accessibility.
Featured Collection - In Silico Structure Generation: Recent Developments, Applications, and Challenges
This special collection showcases 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.
In Silico Structure Generation: Recent Developments, Applications, and Challenges
Edited by José L. Medina-Franco, Emma Schymanski, Christoph Steinbeck
Collection published: 27 October 2020
Citation Typing Ontology (CiTO) Pilot
Edited by Egon Willighagen
Collection published: 28 July 2020
Big Data in Chemistry
Edited by Igor V. Tetko
Collection published: 8 August 2019
Proceedings of the 11th International Conference on Chemical Structures
Edited by Gerard van Westen and Markus Wagener
Collection published: 14 February 2019
Programming Languages for Chemical Information
Edited by Rajarshi Guha
Collection published: 5 February 2019
Edited by Martin Krallinger, Obdulia Rabal, Anália Lourenço, Alfonso Valencia
Collection published: 14 December 2018
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
Adoption of the Citation Typing Ontology by the Journal of Cheminformatics
28 July 2020
Rajarshi Guha & Egon Willighagen
20 January 2020
Journal of Cheminformatics, ORCID, and GitHub
Egon Willighagen, Nina Jeliazkova & Rajarshi Guha
8 July 2019
5 February 2019
Novel applications of Machine Learning in cheminformatics
6 September 2018
Helping to improve the practice of cheminformatics
Rajarshi Guha & Egon Willighagen
InChI: connecting and navigating chemistry
Antony J Williams
13 December 2012
Semantic physical science
Peter Murray-Rust & Henry S Rzepa
3 August 2012
Semantic science and its communication - a personal view
14 October 2011
Resource description framework technologies in chemistry
Egon L Willighagen & Martin P Brändle
13 May 2011
Grand challenges for cheminformatics
David J Wild
Upcoming Special Issues
Learn more about open Calls for Papers and upcoming Special Issues here.
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 collection presents progress and exemplifies the current needs, trends and requirements for machine learning in chemical data analysis.
The Journal of Cheminformatics is piloting use of the Citation Typing Ontology (CiTO) in its papers. Any author wishing to submit to the journal is free to participate in the pilot. To learn more about how, please click through to our dedicated page on the CiTO pilot and to see published papers already participating in the pilot.
COVID-19 and peer review
As a result of the significant disruption that is being caused by the COVID-19 pandemic we are very aware that many researchers will have difficulty in meeting the timelines associated with our peer review process during normal times. Please do let us know if you need additional time. Our systems will continue to remind you of the original timelines but we intend to be highly flexible at this time.
Benefit from our free funding service
We offer a free open access support service to make it easier for you to discover and apply for article-processing charge (APC) funding.
Learn more here.
Egon Willighagen is a researcher in the BiGCaT Department for Bioinformatics and teacher at Maastricht University in the Netherlands.
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.
Annual Journal Metrics
68 days to first decision for reviewed manuscripts only
41 days to first decision for all manuscripts
147 days from submission to acceptance
12 days from acceptance to publication
1,150 Altmetric mentions
Click here to see citation distribution in recent years