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Molecular Informatics|January 31, 2025
Exploration of the Global Minimum and Conical Intersection with Bayesian OptimizationRiho Somaki, Taichi Inagaki, Miho Hatanaka
Molecular Informatics|January 31, 2025
Predicting the Price of Molecules Using Their Predicted Synthetic PathwaysMassina Abderrahmane, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, et al.
Molecular Informatics|March 13, 2025
Molecular Odor Prediction Using Olfactory Receptor InformationYuta Wakutsu, Hiromasa Kaneko
Molecular Informatics|March 20, 2025
Comparing Explanations of Molecular Machine Learning Models Generated with Different Methods for the Calculation of Shapley ValuesAlec Lamens, Jürgen Bajorath
Molecular Informatics|December 5, 2024
Ultra-Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug DesignGabriel Corrêa Veríssimo, Rafaela Salgado Ferreira, Vinícius Gonçalves Maltarollo
Molecular Informatics|December 5, 2024
Structural Insight on the Selectivity of Calyx[4]Arene-Based Inhibitors of Mg2+-Dependent Atp-HydrolasesAlexey Rayevsky, Maksym Platonov, Bulgakov Elijah, et al.
Molecular Informatics|August 22, 2024
The freedom space - a new set of commercially available molecules for hit discoveryMykola V Protopopov, Valentyna V Tararina, Fanny Bonachera, et al.
Molecular Informatics|August 7, 2024
Sulfotransferase-mediated phase II drug metabolism prediction of substrates and sites using accessibility and reactivity-based algorithmsShivam Kumar Vyas, Avik Das, Upadhyayula Suryanarayana Murty, et al.
Molecular Informatics|June 12, 2024
Prediction of blood-brain barrier permeability using machine learning approaches based on various molecular representationLi Liang, Zhiwen Liu, Xinyi Yang, et al.
Molecular Informatics|October 27, 2023
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKitJoao Aires-de-Sousa
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