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Molecular Informatics|October 23, 2023
Predicting the duration of action of β2-adrenergic receptor agonists: Ligand and structure-based approachesLuca Chiesa, Emilie Sick, Esther Kellenberger
Molecular Informatics|July 25, 2023
Phenothiazine-based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruziAlonzo González-González, Citlali Vázquez, Rusely Encalada, et al.
Molecular Informatics|October 4, 2023
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysisXiaoyu Wang, Xinyuan Zhang, Jie Zhou, et al.
Molecular Informatics|September 11, 2023
Use of tree-based machine learning methods to screen affinitive peptides based on docking dataHua Feng, Fangyu Wang, Ning Li, et al.
Molecular Informatics|February 27, 2026
Statistics and Ontology of Published Small Molecule Ring SystemsLutz Weber
Molecular Informatics|April 30, 2026
ADME-DTI: Augmented Deep Meta Ensemble for Drug-Target Interaction PredictionTariq Sha'ban, Ahmad M Mustafa, Mostafa Z Ali, et al.
Molecular Informatics|April 30, 2026
Constellation Plots in KNIME: An Automated Scaffold-Based Workflow for Interactive Chemical Space VisualizationCarlos D Ramírez-Márquez, Edgar López-López, José L Medina-Franco
Molecular Informatics|March 26, 2026
Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic MappingLouis Plyer, Alexey A Orlov, Tagir N Akhmetshin, et al.
Molecular Informatics|April 21, 2026
LapGAT: A Semi-Supervised Learning Framework for Drug-Target Interaction PredictionLianjun Song, Wei Yuan, Xinyu Pei
Molecular Informatics|April 22, 2026
Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship ModelingFarah Asgarkhanova, Shamkhal Baybekov, Gilles Marcou, et al.
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