Journal of Cheminformatics

"Milestones in cheminformatics" jcheminf.biomedcentral.com/articles/10.11…

"Addressing standardization and semantics in an electronic lab notebook for multidisciplinary use: LabIMotion" - jcheminf.biomedcentral.com/articles/10.11…

"Fate-tox: fragment attention transformer for E(3)-equivariant multi-organ toxicity prediction" jcheminf.biomedcentral.com/articles/10.11…

"Generalizable, fast, and accurate DeepQSPR with fastprop" jcheminf.biomedcentral.com/articles/10.11…

"Generating diversity and securing completeness in algorithmic retrosynthesis" jcheminf.biomedcentral.com/articles/10.11…

We are looking for 2 new Associate Editors who share the vision for our journal to support the Editors-in-Chief in handling manuscripts & contributing to the development of the journal: jcheminf.biomedcentral.com/editor-recruit…

"The published role of artificial intelligence in drug discovery and development: a bibliometric and social network analysis from 1990 to 2023" jcheminf.biomedcentral.com/articles/10.11…

"Application of 3D atom pair map in an attention model for enhanced drug virtual screening" jcheminf.biomedcentral.com/articles/10.11…

"Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph)" jcheminf.biomedcentral.com/articles/10.11…

"Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks" jcheminf.biomedcentral.com/articles/10.11…

"Leveraging AI to explore structural contexts of post-translational modifications in drug binding" jcheminf.biomedcentral.com/articles/10.11…

"Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning" jcheminf.biomedcentral.com/articles/10.11…

"LAGNet: better electron density prediction for LCAO-based data and drug-like substances" jcheminf.biomedcentral.com/articles/10.11…

"E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assays" jcheminf.biomedcentral.com/articles/10.11…

"SMILES all around: structure to SMILES conversion for transition metal complexes" jcheminf.biomedcentral.com/articles/10.11…

"Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids" jcheminf.biomedcentral.com/articles/10.11…

"Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands" jcheminf.biomedcentral.com/articles/10.11…

"Visualising lead optimisation series using reduced graphs" jcheminf.biomedcentral.com/articles/10.11…

Journal of Cheminformatics just launched a new special collection on "Evaluating AI and machine learning models in cheminformatics: benchmarking techniques and case studies" guested-edited by G. Colmenarejo, S. Lobentanzer & O. Méndez-Lucio biomedcentral.com/collections/EA…

"High-throughput screening data generation, scoring and FAIRification: a case study on nanomaterials" jcheminf.biomedcentral.com/articles/10.11…