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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.
Molecular Informatics|May 31, 2023
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studiesDimitra-Danai Varsou, Haralambos Sarimveis
Molecular Informatics|March 26, 2026
Finding Pathways in Reaction Networks Guided by Energy Barriers Using Integer Linear ProgramingAdittya Pal, Rolf Fagerberg, Jakob Lykke Andersen, et al.
Molecular Informatics|March 25, 2026
Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical GuidanceEmmanuel Pio Pastore, Francesco De Rango
Molecular Informatics|September 7, 2023
Data-driven approaches for identifying hyperparameters in multi-step retrosynthesisAnnie M Westerlund, Bente Barge, Lewis Mervin, et al.
Molecular Informatics|September 6, 2023
Cell-penetrating peptides predictors: A comparative analysis of methods and datasetsKaren Guerrero-Vázquez, Gabriel Del Rio, Carlos A Brizuela
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