"The published role of artificial intelligence in drug discovery and development: a bibliometric and social network analysis from 1990 to 2023"

"Application of 3D atom pair map in an attention model for enhanced drug virtual screening"

"Predicting inhibitors of OATP1B1 via heterogeneous OATP-ligand interaction graph neural network (HOLIgraph)"

"Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks"

"Leveraging AI to explore structural contexts of post-translational modifications in drug binding"

"Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning"

"LAGNet: better electron density prediction for LCAO-based data and drug-like substances"

"E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assays"

"SMILES all around: structure to SMILES conversion for transition metal complexes"

"Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids"

"Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands"

"Visualising lead optimisation series using reduced graphs"

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

"High-throughput screening data generation, scoring and FAIRification: a case study on nanomaterials"

"Molecular property prediction using pretrained-BERT and Bayesian active learning: a data-efficient approach to drug design"

"GESim: ultrafast graph-based molecular similarity calculation via von Neumann graph entropy"

"Learning motif features and topological structure of molecules for metabolic pathway prediction"

"Prediction of the water solubility by a graph convolutional-based neural network on a highly curated dataset"

"Activity cliff-aware reinforcement learning for de novo drug design"

"The toolkit to facilitate sampling the conformational space of biomolecular monomers"