This report describes a number of substructural features which can help to identify compounds that appear as frequent hitters (promiscuous compounds) in many biochemical high throughput screens. The compounds identified by such substructural features are not recognized by filters commonly used to identify reactive compounds. Even though these substructural features were identified using only one assay detection technology, such compounds have been reported to be active from many different assays. In fact, these compounds are increasingly prevalent in the literature as potential starting points for further exploration, whereas they may not be.
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http://dx.doi.org/10.1021/jm901137j | DOI Listing |
Nat Commun
January 2025
Department of Materials Science and Engineering, College of Engineering, City University of Hong Kong, Hong Kong, China.
Ordered intermetallic alloys are renowned for their impressive mechanical, chemical, and physical properties, making them appealing for various fields. However, practical applications of them have long been severely hindered due to their severe brittleness and poor fabricability. It is difficult to fabricate such materials into components with complex geometries through traditional subtractive manufacturing methods.
View Article and Find Full Text PDFCell Surf
June 2025
School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, UK.
Alginates are abundant linear polysaccharides produced by brown algae and some bacteria. They have multiple biological roles and important medical and commercial uses. Alginates are comprised of D-mannuronic acid (M) and L-guluronic acid (G) and the ratios and distribution patterns of M and G profoundly impact their physiological and rheological properties.
View Article and Find Full Text PDFComput Methods Programs Biomed
January 2025
School of Biomedical Engineering and Guangdong Provincial Key Laboratory of Medical Image Processing, Southern Medical University, 1023 Shatai Road, Guangzhou 510515, China; Guangdong Province Engineering Laboratory for Medical Imaging and Diagnostic Technology, Southern Medical University, 1023 Shatai Road, Guangzhou 510515, China; Pazhou Lab, Guangzhou 510330, China. Electronic address:
Background And Objectives: Accurate prediction of progression in knee osteoarthritis (KOA) is significant for early personalized intervention. Previous methods commonly focused on quantifying features from a specific sub-structure imaged at baseline and resulted in limited performance. We proposed a longitudinal MRI sub-structural texture-guided graph convolution network (LMSST-GCN) for improved KOA progression prediction.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Division of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand.
Skin corrosion assessment is an essential toxicity end point that addresses safety concerns for topical dosage forms and cosmetic products. Previously, skin corrosion assessments required animal testing; however, differences in skin architecture and ethical concerns regarding animal models have fostered the advancement of alternative methods such as and models. This study aimed to develop deep learning (DL) models based on recurrent neural networks (RNNs) for classifying skin corrosion of chemical compounds based on chemical language notation, molecular substructure, physicochemical properties, and a combination of these three properties called conjoint fingerprints.
View Article and Find Full Text PDFSci Adv
January 2025
Jodrell Bank Centre for Astrophysics, Department of Physics and Astronomy, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
Long-period radio transients are a new class of astrophysical objects that exhibit periodic radio emission on timescales of tens of minutes. Their true nature remains unknown; possibilities include magnetic white dwarfs, binary systems, or long-period magnetars; the latter class is predicted to produce fast radio bursts (FRBs). Using the MeerKAT radio telescope, we conducted follow-up observations of the long-period radio transient GPM J1839-10.
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