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Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks

• Authors : Sumin Lee; Myeonghun Lee; Ki-Won Gyak

Subjects: 0301 basic medicine; 03 medical and health sciences

• Source: ACS Omega

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ABCB1 Structural Models, Molecular Docking, and Synthesis of New Oxadiazolothiazin-3-one Inhibitors

• Authors : C. Rosano; M. Viale; B. Cosimelli

Subjects: 0301 basic medicine; 03 medical and health sciences; ABCB1 inhibitors

• Source: ACS Medicinal Chemistry Letters. 4:694-698

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Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations

• Authors : Sondos Musleh; Irfan Alibay; Philip C. Biggin

Subjects: Models, Molecular; Polysaccharides; Concanavalin A

• Source: J Chem Inf ModelMusleh, S, Alibay, I, Biggin, P C & Bryce, R A 2024, ' Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations ', Journal of Chemical

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Small Molecule Assembly Agonist Alters the Dynamics of Hepatitis B Virus Core Protein Dimer and Capsid

• Authors : Ravi Kant; Lye-Siang Lee; Angela Patterson

Subjects: Models, Molecular; Small Molecule Libraries; Hepatitis B virus

• Source: Journal of the American Chemical Society. 146:28856-28865

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Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids

• Authors : Mithony Keng; Kenneth M Merz

Subjects: Machine Learning; Models, Molecular; Molecular Conformation

• Source: J Chem Inf Model

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Conformational Selection of α-Synuclein Tetramers at Biological Interfaces

• Authors : Shayon Bhattacharya; Liang Xu; Lily Arrué

Subjects: Models, Molecular; Protein Aggregates; Protein Conformation

• Source: J Chem Inf Model

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Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors

• Authors : Sven Falke; Julia Lieske; Alexander Herrmann

Subjects: Models, Molecular; SARS-CoV-2; Cathepsin L

• Source: J Med ChemJournal of medicinal chemistry 67(9), 7048-7067 (2024). doi:10.1021/acs.jmedchem.3c02351

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Native or Non-Native Protein–Protein Docking Models? Molecular Dynamics to the Rescue

• Authors : Jandova, Zuzana; Vargiu, Attilio Vittorio; Bonvin, Alexandre M. J. J. ...

• Source: Journal of Chemical Theory and Computation ; volume 17, issue 9, page 5944-5954 ; ISSN 1549-9618 1549-9626

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Identification of Potent, Broad-Spectrum Coronavirus Main Protease Inhibitors for Pandemic Preparedness

• Authors : David T. Barkan; Keira Garland; Lei Zhang

Subjects: Models, Molecular; SARS-CoV-2; Pandemic Preparedness

• Source: J Med Chem

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Diffusion Models in De Novo Drug Design

• Authors : Amira Alakhdar; Barnabas Poczos; Newell Washburn

Subjects: Diffusion; Models, Molecular; Drug Design

• Source: J Chem Inf Model

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