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Virtual screening: hope, hype, and the fine line in between.
Expert Opin Drug Discov
January 2025
Department of Radiology, Molecular Imaging Innovations Institute (MI3), Weill Cornell Medicine, New York, NY, USA.
Introduction: Technological advancements in virtual screening (VS) have rapidly accelerated its application in drug discovery, as reflected by the exponential growth in VS-related publications. However, a significant gap remains between the volume of computational predictions and their experimental validation. This discrepancy has led to a rise in the number of unverified 'claimed' hits which impedes the drug discovery efforts.
View Article and Find Full Text PDFMetaverse-Aided Rehabilitation: A Perspective Review of Successes and Pitfalls.
J Clin Med
January 2025
Physical Medicine and Rehabilitation Unit, Department of Medical and Surgical Sciences, University of Catanzaro "Magna Graecia", 88100 Catanzaro, Italy.
: The evolution of technology has continuously redefined the landscape of rehabilitation medicine. Researchers have long incorporated virtual reality (VR) as a promising intervention, providing immersive therapeutic environments for patients. The emergence of the metaverse has recently further expanded the potential applications of VR to augment the possibilities in rehabilitation.
View Article and Find Full Text PDFThiol-Reactive or Redox-Active: Revising a Repurposing Screen Led to a New Invalidation Pipeline and Identified a True Noncovalent Inhibitor Against Papain-like Protease from SARS-CoV-2.
ACS Pharmacol Transl Sci
January 2025
Fraunhofer Institute for Translational Medicine and Pharmacology ITMP, Discovery Research ScreeningPort, Schnackenburgallee 114, 22525 Hamburg, Germany.
The SARS-CoV-2 papain-like protease PLpro has multiple roles in the viral replication cycle, related to both its polypeptide cleavage function and its ability to antagonize the host immune response. Targeting the PLpro function is recognized as a promising mechanism to modulate viral replication, while supporting host immune responses. However, the development of PLpro-specific inhibitors remains challenging.
View Article and Find Full Text PDFHuman liver cell-based assays for the prediction of hepatic bile acid efflux transporter inhibition by drugs.
Expert Opin Drug Metab Toxicol
January 2025
Institut de R&D Servier, Paris-Saclay Gif-sur-Yvette, France.
Introduction: Drug-mediated inhibition of bile salt efflux transporters may cause liver injury. In vitro prediction of drug effects toward canalicular and/or sinusoidal efflux of bile salts from human hepatocytes is therefore a major issue, which can be addressed using liver cell-based assays.
Area Covered: This review, based on a thorough literature search in the scientific databases PubMed and Web of Science, provides key information about hepatic transporters implicated in bile salt efflux, the human liver cell models available for investigating functional inhibition of bile salt efflux, the different methodologies used for this purpose, and the modes of expression of the results.
Common pitfalls in oncology drug applications aiming for conditional marketing authorization.
Br J Clin Pharmacol
January 2025
Parexel International, Durham, North Carolina, USA.
Early approval mechanisms, such as conditional approval in the EU, have been used extensively to provide timely access to therapeutic innovations to cancer patients with unmet medical needs. While based on promising early evidence, such approvals are challenging from many perspectives due to the lack of comprehensive data. The limitation typically relates to data that demonstrates clinical benefit via early endpoints and is only acceptable when the early evidence is particularly convincing to assume that the benefits of early access are greater than the potential harms.
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