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Molecular Informatics|February 10, 2023
Discovery of natural-derived Mpro inhibitors as therapeutic candidates for COVID-19: Structure-based pharmacophore screening combined with QSAR analysisMohammad A Khanfar, Nada Salaas, Reem Abumostafa
Molecular Informatics|February 15, 2026
DeepMoDRP: A Multi-Omics-Based Deep Learning Framework for Drug Response Prediction in Brain CancerYuxuan Li, Xiumin Shi, Lu Wang, et al.
Molecular Informatics|February 15, 2026
Read-Across Structure-Property Relationship-Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum DescriptorsIndrasis Dasgupta, Samima Khatun, Shovanlal Gayen
Molecular Informatics|January 28, 2026
11th National Conference of the French Chemoinformatics Society (SFCi)Alban Lepailleur, Ronan Bureau
Molecular Informatics|February 4, 2026
MetaStab-Analyzer: Classification and Regression Models for Metabolic Stability PredictionAnastasia Rudik, Leonid Stolbov, Alexey Lagunin, et al.
Molecular Informatics|June 17, 2025
In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding AffinityVikas Yadav, Mohammad Kashif, Zenab Kamali, et al.
Molecular Informatics|March 18, 2025
A Molecular Representation to Identify Isofunctional MoleculesPhilippe Pinel, Gwenn Guichaoua, Nicolas Devaux, et al.
Molecular Informatics|March 27, 2025
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction ModelsAryon Eckleel Nabi, Pedram Pouladvand, Litian Liu, et al.
Molecular Informatics|February 22, 2024
Predicting S. aureus antimicrobial resistance with interpretable genomic space mapsKarina Pikalyova, Alexey Orlov, Dragos Horvath, et al.
Molecular Informatics|July 21, 2023
De novo drug design based on patient gene expression profiles via deep learningChikashige Yamanaka, Shunya Uki, Kazuma Kaitoh, et al.
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