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"The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomers" jcheminf.biomedcentral.com/articles/10.11…

"Activity cliff-aware reinforcement learning for de novo drug design" jcheminf.biomedcentral.com/articles/10.11…

"Prediction of the water solubility by a graph convolutional-based neural network on a highly curated dataset" jcheminf.biomedcentral.com/articles/10.11…

"Learning motif features and topological structure of molecules for metabolic pathway prediction" jcheminf.biomedcentral.com/articles/10.11…

"GESim: ultrafast graph-based molecular similarity calculation via von Neumann graph entropy" jcheminf.biomedcentral.com/articles/10.11…

"Molecular property prediction using pretrained-BERT and Bayesian active learning: a data-efficient approach to drug design" jcheminf.biomedcentral.com/articles/10.11…

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

"Visualising lead optimisation series using reduced graphs" 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…

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

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

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

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

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

"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…