Results 11 to 20 of about 1,782,190 (315)
Protein-Ligand Interactions and Drug Design
, 2021 This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.
Ballante, Flavio,
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Functionalized molecules via MCRs: applications in drug discovery and material science [PDF]
, 2023 Multicomponent reactions (MCRs) are highly efficient one-pot synthetic approaches for the synthesis of complex and versatile scaffolds. To date, these reactions are considered pillars of medicinal and organic chemistry.
Lei, Xiaofang, Lei, Xiaofang; id_orcid
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Cancer Cell International, 2019 Background DKK1 has been reported to act as a tumor suppressor in breast cancer. However, the mechanism of DKK1 inhibits breast cancer migration and invasion was still unclear.
Jie Niu +9 more
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Alzheimer’s Research & Therapy, 2020 Background Amyloid β (Aβ)-directed immunotherapy has shown promising results in preclinical and early clinical Alzheimer’s disease (AD) trials, but successful translation to late clinics has failed so far.
Kathrin Gnoth +16 more
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Blood–brain barrier penetration prediction enhanced by uncertainty estimation
Journal of Cheminformatics, 2022 Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability (BBBp) of compounds in silico in early drug ...
Xiaochu Tong +11 more
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Molecules, 2021 Discovery of compound 1 as a Zika virus (ZIKV) inhibitor has prompted us to investigate its 7H-pyrrolo[2,3-d]pyrimidine scaffold, revealing structural features that elicit antiviral activity.
Ruben Soto-Acosta +5 more
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Journal of Cheminformatics, 2023 Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability, metabolism, distribution, protein binding, and toxicity.
Yitian Wang +13 more
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Enhanced Remdesivir Analogues to Target SARS-CoV-2
Molecules, 2023 We report the short synthesis of novel C-nucleoside Remdesivir analogues, their cytotoxicity and an in vitro evaluation against SARS-CoV-2 (CoV2). The described compounds are nucleoside analogues bearing a nitrogen heterocycle as purine analogues.
Ryuichi Majima +4 more
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A Guide to In Silico Drug Design
, 2022 The drug discovery process is a rocky path that is full of challenges, with the result that very few candidates progress from hit compound to a commercially available product, often due to factors, such as poor binding affinity, off-target effects, or ...
Hawkins, Bryson A. +11 more
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Nature Communications, 2023 Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological ...
Yanyan Diao +15 more
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