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Molecular Informatics|August 24, 2022
Advances in Computational PolypharmacologyChristian Feldmann, Jürgen Bajorath
Molecular Informatics|January 31, 2023
Entropy-based lamarckian quantum-behaved particle swarm optimization for flexible ligand dockingQi You, Chao Li, Jun Sun, et al.
Molecular Informatics|February 1, 2023
Co-model for chemical toxicity prediction based on multi-task deep learningYuan Yuan Li, Lingfeng Chen, Chengtao Pu, et al.
Molecular Informatics|February 10, 2023
Fragment-based deep molecular generation using hierarchical chemical graph representation and multi-resolution graph variational autoencoderZhenxiang Gao, Xinyu Wang, Blake Blumenfeld Gaines, et al.
Molecular Informatics|February 20, 2025
Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine LearningAseel Yasin Matrouk, Haneen Mohammad, Safa Daoud, et al.
Molecular Informatics|January 23, 2025
Simple User-Friendly Reaction FormatDavid F Nippa, Alex T Müller, Kenneth Atz, et al.
Molecular Informatics|March 12, 2025
An Integrated Fuzzy Neural Network and Topological Data Analysis for Molecular Graph Representation Learning and Property ForecastingPhu Pham
Molecular Informatics|October 24, 2024
GDMol: Generative Double-Masking Self-Supervised Learning for Molecular Property PredictionYingxu Liu, Qing Fan, Chengcheng Xu, et al.
Molecular Informatics|October 11, 2024
Navigating a 1E+60 Chemical Space of Peptide/Peptoid OligomersMarkus Orsi, Jean-Louis Reymond
Molecular Informatics|August 9, 2024
Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalystPhilippe Gantzer, Ruben Staub, Yu Harabuchi, et al.
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