Results 1 to 10 of about 9,359,328 (318)
Generating 3D Molecules for Target Protein Binding [PDF]
International Conference on Machine Learning, 2022 A fundamental problem in drug discovery is to design molecules that bind to specific proteins. To tackle this problem using machine learning methods, here we propose a novel and effective framework, known as GraphBP, to generate 3D molecules that bind to
Meng Liu +4 more
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Molecules, 2022 Carbon dots (CDs) are carbon-based zero-dimensional nanomaterials that can be prepared from a number of organic precursors. In this research, they are prepared using fat-free UHT cow milk through the hydrothermal method.
Hasan Shabbir +11 more
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Design of protein-binding proteins from the target structure alone
Nature, 2022 The design of proteins that bind to a specific site on the surface of a target protein using no information other than the three-dimensional structure of the target remains a challenge1–5.
Longxing Cao +34 more
semanticscholar +1 more source
Deep geometric representations for modeling effects of mutations on protein-protein binding affinity [PDF]
PLoS Comput. Biol., 2020 Modeling the impact of amino acid mutations on protein-protein interaction plays a crucial role in protein engineering and drug design. In this study, we develop GeoPPI, a novel structure-based deep-learning framework to predict the change of binding ...
Xianggen Liu +3 more
semanticscholar +1 more source
Cells, 2023 Drug penetration through biological barriers is an important aspect of pharmacokinetics. Although the structure of the blood-brain and blood-milk barriers is different, a connection can be found in the literature between drugs entering the central ...
Wanat Karolina +2 more
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Molecules, 2021 8-Anilino-1-naphthalenesulfonic acid (ANS) is used as a hydrophobic fluorescence probe due to its high intensity in hydrophobic environments, and also as a microenvironment probe because of its unique ability to exhibit peak shift and intensity change ...
Chikashi Ota +2 more
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Molecules, 2022 Protein binding (PB) is indicated as the factor most severely limiting distribution in the organism, reducing the bioavailability of the drug, but also minimizing the penetration of xenobiotics into the fetus or the body of a breastfed child.
Karolina Wanat, Elżbieta Brzezińska
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Dendritic amphiphilic siRNA: Selective albumin binding, in vivo efficacy, and low toxicity
Molecular Therapy: Nucleic Acids, 2023 Although an increasing number of small interfering RNA (siRNA) therapies are reaching the market, the challenge of efficient extra-hepatic delivery continues to limit their full therapeutic potential. Drug delivery vehicles and hydrophobic conjugates are
Hassan H. Fakih +11 more
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Biological barriers, and the influence of protein binding on the passage of drugs across them
Molecular Biology Reports, 2020 Drug-protein binding plays a key role in determining the pharmacokinetics of a drug. The distribution and protein binding ability of a drug changes over a lifetime, and are important considerations during pregnancy and lactation.
Karolina Wanat
semanticscholar +1 more source
Anais da Academia Brasileira de Ciências, 2021 Influenza A virus, the main flu agent, affects billions of people worldwide. Conventional treatments still present limitations related to drug-resistance and severe side effects.
PEDRO HENRIQUE SETTE-DE-SOUZA +4 more
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