J Chem Inf Model
Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG , Birkendorfer Str. 65, 88397 Biberach an der Riss, Germany.
Published: February 2012
A case study is presented illustrating the design of a focused CDK2 library. The scaffold of the library was detected by a feature trees search in a fragment space based on reactions from combinatorial chemistry. For the design the software LoFT (Library optimizer using Feature Trees) was used. The special feature called FTMatch was applied to restrict the parts of the queries where the reagents are permitted to match. This way a 3D scoring function could be simulated. Results were compared with alternative designs by GOLD docking and ROCS 3D alignments.
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Nat Protoc
January 2025
Department Proteomics and Signal Transduction, Max Planck Institute of Biochemistry, Martinsried, Germany.
Deep and accurate proteome analysis is crucial for understanding cellular processes and disease mechanisms; however, it is challenging to implement in routine settings. In this protocol, we combine a robust chromatographic platform with a high-performance mass spectrometric setup to enable routine yet in-depth proteome coverage for a broad community. This entails tip-based sample preparation and pre-formed gradients (Evosep One) combined with a trapped ion mobility time-of-flight mass spectrometer (timsTOF, Bruker).
View Article and Find Full Text PDFMed Clin (Barc)
January 2025
Group of Psychiatry, Mental Health and Addictions, Vall d'Hebron Research Institute (VHIR), Barcelona, Spain; Department of Psychiatry and Forensic Medicine, Universitat Autònoma de Barcelona, Barcelona, Spain; Treatment-Resistant Depression Programme, The Brain-Inmune-Gut Unit, Mental Health Department, Vall d'Hebron Hospital Campus, Barcelona, Spain; Centro de Investigación Biomédica en Red, Salud Mental (CIBERSAM), Instituto de Salud Carlos III, Madrid, Spain.
The prevailing mind-body dualism in contemporary medicine, rooted in reductionism and the fragmentation of knowledge, has impeded the development of a conceptual model that can adequately address the complexity of illnesses. Integrating biomedical data into a cohesive model that considers the mind-body-context interconnections is essential. This integration is not merely theoretical; rather, it has significant clinical implications.
View Article and Find Full Text PDFGeroscience
January 2025
Chronobiology Section, Faculty of Health and Medical Sciences, University of Surrey, Guildford, UK.
Low indoor light in urban housing can disrupt health and wellbeing, especially in older adults who experience reduced light sensitivity and sleep/circadian disruptions with natural aging. While controlled studies suggest that enhancing indoor lighting may alleviate the negative effects of reduced light sensitivity, evidence for this to be effective in the real world is lacking. This study investigates the effects of two light conditions on actigraphic rest-activity rhythms and subjective sleep in healthy older adults (≥ 60 years) living at home.
View Article and Find Full Text PDFNeurosurg Rev
January 2025
Department of Neurosurgery, Kermanshah University of Medical Sciences, Kermanshah, Iran.
This study aims to thoroughly investigate the clinical presentation, duration of symptoms, radiological aspects of posterior epidural migration of disc fragments (PEMDF), and assess various treatment options and their impacts on patient functionality. A systematic review was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) statement. We conducted a comprehensive search in PubMed, Web of Science, and Scopus from inception to March 2024.
View Article and Find Full Text PDFDigit Discov
January 2025
School of Natural and Environmental Sciences, Newcastle University Newcastle Upon Tyne NE1 7RU UK
FEgrow is an open-source software package for building congeneric series of compounds in protein binding pockets. For a given ligand core and receptor structure, it employs hybrid machine learning/molecular mechanics potential energy functions to optimise the bioactive conformers of supplied linkers and functional groups. Here, we introduce significant new functionality to automate, parallelise and accelerate the building and scoring of compound suggestions, such that it can be used for automated design.
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