Journal of Cheminformatics
Overview
The Journal of Cheminformatics is a peer-reviewed scientific journal that focuses on the intersection of chemistry and informatics. It publishes research articles, reviews, and software tools related to the development and application of computational methods in chemistry, including molecular modeling, drug discovery, chemical data analysis, and chemoinformatics. The journal aims to foster collaboration and innovation in the field of cheminformatics, providing a platform for researchers to share their findings and advancements in this rapidly evolving discipline.
Details
Details
Abbr.
J Cheminform
Publisher
Biomed Central
Start
2009
End
Continuing
e-ISSN
1758-2946
Country
United Kingdom
Language
English
Specialty
Chemistry
Metrics
Metrics
h-index / Ranks: 4133
83
SJR / Ranks: 1502
1745
CiteScore / Ranks: 884
12.40
JIF / Ranks: 606
8.6
Recent Articles
1.
The specification game: rethinking the evaluation of drug response prediction for precision oncology
Codice F, Pancotti C, Rollo C, Moreau Y, Fariselli P, Raimondi D
J Cheminform
. 2025 Mar;
17(1):33.
PMID: 40087708
Precision oncology plays a pivotal role in contemporary healthcare, aiming to optimize treatments for each patient based on their unique characteristics. This objective has spurred the emergence of various cancer...
2.
Zdrazil B
J Cheminform
. 2025 Mar;
17(1):32.
PMID: 40065463
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...
3.
Andronov M, Andronova N, Wand M, Schmidhuber J, Clevert D
J Cheminform
. 2025 Mar;
17(1):31.
PMID: 40065398
Transformer-based, template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest to computer-aided synthesis planning systems, as they offer state-of-the-art accuracy. However, their slow inference speed limits...
4.
Friesacher H, Engkvist O, Mervin L, Moreau Y, Arany A
J Cheminform
. 2025 Mar;
17(1):29.
PMID: 40045403
In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating...
5.
Kyro G, Martin M, Watt E, Batista V
J Cheminform
. 2025 Mar;
17(1):30.
PMID: 40045386
The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de Pointes,...
6.
Yin X, Wang X, Wu Z, Li Q, Kang Y, Deng Y, et al.
J Cheminform
. 2025 Mar;
17(1):27.
PMID: 40025591
Molecular optimization is a crucial step in drug development, involving structural modifications to improve the desired properties of drug candidates. Although many deep-learning-based molecular optimization algorithms have been proposed and...
7.
McNutt A, Li Y, Meli R, Aggarwal R, Koes D
J Cheminform
. 2025 Mar;
17(1):28.
PMID: 40025560
Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process. Molecular docking is an in...
8.
Torren-Peraire P, Verhoeven J, Herman D, Ceulemans H, Tetko I, Wegner J
J Cheminform
. 2025 Feb;
17(1):26.
PMID: 40016850
Retrosynthesis consists of recursively breaking down a target molecule to produce a synthesis route composed of readily accessible building blocks. In recent years, computer-aided synthesis planning methods have allowed a...
9.
Fallani A, Nugmanov R, Arjona-Medina J, Wegner J, Tkatchenko A, Chernichenko K
J Cheminform
. 2025 Feb;
17(1):25.
PMID: 40016793
We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drug-like compounds. We compare...
10.
Punjabi D, Huang Y, Holzhauer L, Tremouilhac P, Friederich P, Jung N, et al.
J Cheminform
. 2025 Feb;
17(1):24.
PMID: 40011923
In this study, we propose a neural network- based approach to analyze IR spectra and detect the presence of functional groups. Our neural network architecture is based on the concept...