Results 11 to 20 of about 1,790,908 (315)
Protein-Ligand Interactions and Drug Design [PDF]
, 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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A Guide to In Silico Drug Design [PDF]
, 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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Self-Nano-Emulsifying Drug-Delivery Systems: From the Development to the Current Applications and Challenges in Oral Drug Delivery. [PDF]
, 2020 Approximately one third of newly discovered drug molecules show insufficient water solubility and therefore low oral bio-availability. Self-nano-emulsifying drug-delivery systems (SNEDDSs) are one of the emerging strategies developed to tackle the issues
Beloqui Garcia, Ana +7 more
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Quality-by-Design-Based Development of a Voxelotor Self-Nanoemulsifying Drug-Delivery System with Improved Biopharmaceutical Attributes. [PDF]
, 2021 Low aqueous solubility and poor oral bioavailability are limiting factors in the oral delivery of voxelotor, an antisickling agent. To overcome these limitations, a voxelotor self-nanoemulsifying drug delivery system was developed.
Mbinze, Jérémie K +13 more
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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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Exploring Polypharmacology in Drug Design [PDF]
, 2018 Nowadays it is widely accepted that one compound can be able to hit several targets at once. This “magic shotgun” approach for drug development properly describes the mechanism of biomolecular recognition.
Eriksson, Leif A, +4 more
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Uncovering New Drug Properties in Target-Based Drug–Drug Similarity Networks [PDF]
, 2020 Despite recent advances in bioinformatics, systems biology, and machine learning, the accurate prediction of drug properties remains an open problem. Indeed, because the biological environment is a complex system, the traditional approach—based on ...
Mihai Udrescu +6 more
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Uncertainty quantification in drug design [PDF]
, 2021 Machine learning and artificial intelligence are increasingly being applied to the drug-design process as a result of the development of novel algorithms, growing access, the falling cost of computation and the development of novel technologies for ...
Engkvist, Ola +9 more
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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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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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