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Physiologically-Based Pharmacokinetics Modeling for Hydroxychloroquine as a Treatment for Malaria and Optimized Dosing Regimens for Different Populations.
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- Journal of Personalized Medicine, 2022, v. 12, n. 5, p. 796, doi. 10.3390/jpm12050796
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Emerging opportunities of using large language models for translation between drug molecules and indications.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-61124-0
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- Article
Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction.
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- Biomolecules (2218-273X), 2024, v. 14, n. 6, p. 648, doi. 10.3390/biom14060648
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- Article
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling.
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- Molecules, 2023, v. 28, n. 24, p. 8034, doi. 10.3390/molecules28248034
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- Article
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method
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- Journal of Computational Chemistry, 2023, v. 44, n. 14, p. 1334, doi. 10.1002/jcc.27089
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- Article