Due to its capacity to drastically cut the cost and time necessary for experimental screening of compounds, virtual screening (VS) has grown to be a crucial component of drug discovery and development. VS is a computational method used in drug design to identify potential drugs from enormous libraries of chemicals. This approach makes use of molecular modeling and docking simulations to assess the small molecule's ability to bind to the desired protein. Virtual screening has a bright future, as high computational power and modern techniques are likely to further enhance the accuracy and speed of the process.
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http://dx.doi.org/10.1007/978-1-0716-3441-7_2 | DOI Listing |
Agonists of insect hormones, namely molting hormone (MH) and juvenile hormone (JH), disrupt the normal growth of insects and can be employed as insecticides that are harmless to vertebrates. In this study, a series of experiments and computational analyses were conducted to rationally design novel insect hormone agonists. Syntheses and quantitative structure-activity relationship (QSAR) analyses of two MH agonist chemotypes, imidazothiadiazoles and tetrahydroquinolines, revealed that the structural factors important for the ligand-receptor interactions are significantly different between these chemotypes.
View Article and Find Full Text PDFPowerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands.
View Article and Find Full Text PDFSociol Health Illn
February 2025
Department of Sociological Studies, The University of Sheffield, Sheffield, UK.
This paper examines the concept of 'suboptimal health' (subhealth, ), a term popularised by traditional Chinese medicine (TCM) professionals and widely used in public health discourses in China at the turn of the century. Despite criticisms of it being a commercial buzzword, subhealth provides a unique lens for individuals to articulate their health experiences concerning work and life pressures. Through virtual ethnography on Chinese social media such as Weibo and interviews, this study explores the usage and implications of subhealth in everyday life.
View Article and Find Full Text PDFBMC Complement Med Ther
January 2025
Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
Duranta erecta Linn. belongs to the Verbenaceae family and is primarily found in subtropical, tropical, and temperate climates. The plant has been reported to contain a variety of phytoconstituents, including iridoid glycosides, flavonoids, flavonoid glycosides, alkaloids, phenolics, tannins, terpenoids, steroids, and saponins.
View Article and Find Full Text PDFBMC Med
January 2025
Department of Nuclear Medicine, West China Hospital, Sichuan University, Guoxue Alley, Address: No.37, Chengdu City, Sichuan, 610041, China.
Background: This study aimed to construct a radiomics-based imaging biomarker for the non-invasive identification of transformed follicular lymphoma (t-FL) using PET/CT images.
Methods: A total of 784 follicular lymphoma (FL), diffuse large B-cell lymphoma, and t-FL patients from 5 independent medical centers were included. The unsupervised EMFusion method was applied to fuse PET and CT images.
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