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Molecular Informatics|May 9, 2026
An Attention-Driven Graph Transformer With Nonlinear Modeling and Neuro-Fuzzy Fusion for High-Order Toxic Molecular Graph LearningPhu Pham
Molecular Informatics|May 25, 2026
A Structure-Informed Atlas of Venom-Derived Peptides Reveals the Organization of Chemical SpaceThaís Caroline Gonçalves, Eduardo Henrique Toral Cortez, Danilo T Amaral
Molecular Informatics|July 29, 2016
Contribution of Non-Canonical Interactions to the Stability of Sm/LSm Oligomeric AssembliesSrđan Đ Stojanović, Esma R Isenović, Božidarka L Zarić
Molecular Informatics|October 19, 2022
Quantum-based Modeling of Protein-ligand Interaction: The Complex of RutA with Uracil and Molecular OxygenIgor V Polyakov, Alexander V Nemukhin, Tatiana M Domratcheva, et al.
Molecular Informatics|August 7, 2023
Absorption matters: A closer look at popular oral bioavailability rules for drug approvalsArtur Caminero Gomes Soares, Gustavo Henrique Marques Sousa, Raisa Ludmila Calil, et al.
Molecular Informatics|June 9, 2023
Computer-aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thionesAlex Nyporko, Olga Tsymbalyuk, Ivan Voiteshenko, et al.
Molecular Informatics|August 3, 2026
Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA-Encoded LibrariesRaphael M Franzini
Molecular Informatics|August 2, 2016
Existing and Developing Approaches for QSAR Analysis of MixturesEugene N Muratov, Ekaterina V Varlamova, Anatoly G Artemenko, et al.
Molecular Informatics|October 22, 2021
Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their MechanismDipan Ghosh, Uwe Koch, Kamyar Hadian, et al.
Molecular Informatics|March 25, 2026
A Multistep Computational Approach to Achieve a Complete Human 5-Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug DesignLisa Lombardo, Francesco Agnello, Rosaria Gitto, et al.
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