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Context-dependent similarity analysis of analogue series for structure-activity relationship transfer based on a concept from natural language processing.
J Cheminform
January 2025
Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, University of Bonn, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany.
Analogue series (AS) are generated during compound optimization in medicinal chemistry and are the major source of structure-activity relationship (SAR) information. Pairs of active AS consisting of compounds with corresponding substituents and comparable potency progression represent SAR transfer events for the same target or across different targets. We report a new computational approach to systematically search for SAR transfer series that combines an AS alignment algorithm with context-depending similarity assessment based on vector embeddings adapted from natural language processing.
View Article and Find Full Text PDFGenome-wide association studies are enriched for interacting genes.
BioData Min
January 2025
The Department of Computational Biomedicine, Cedars-Sinai Medical Center, Los Angeles, CA, 90069, USA.
Background: With recent advances in single cell technology, high-throughput methods provide unique insight into disease mechanisms and more importantly, cell type origin. Here, we used multi-omics data to understand how genetic variants from genome-wide association studies influence development of disease. We show in principle how to use genetic algorithms with normal, matching pairs of single-nucleus RNA- and ATAC-seq, genome annotations, and protein-protein interaction data to describe the genes and cell types collectively and their contribution to increased risk.
View Article and Find Full Text PDFFerroelectricity with concomitant Coulomb screening in van der Waals heterostructures.
Nat Nanotechnol
January 2025
State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, Beijing, China.
Interfacial ferroelectricity emerges in non-centrosymmetric heterostructures consisting of non-polar van der Waals (vdW) layers. Ferroelectricity with concomitant Coulomb screening can switch topological currents or superconductivity and simulate synaptic response. So far, it has only been realized in bilayer graphene moiré superlattices, posing stringent requirements to constituent materials and twist angles.
View Article and Find Full Text PDFAnomalous Hall spin current drives self-generated spin-orbit torque in a ferromagnet.
Nat Nanotechnol
January 2025
Department of Physics and Astronomy, University of California, Irvine, CA, USA.
Spin-orbit torques enable energy-efficient manipulation of magnetization by electric current and hold promise for applications ranging from non-volatile memory to neuromorphic computing. Here we report the discovery of a giant spin-orbit torque induced by anomalous Hall current in ferromagnetic conductors. This anomalous Hall torque is self-generated as it acts on the magnetization of the ferromagnet that engenders the torque.
View Article and Find Full Text PDFGestaltGAN: synthetic photorealistic portraits of individuals with rare genetic disorders.
Eur J Hum Genet
January 2025
Institute for Genomic Statistics and Bioinformatics, Bonn, NRW, Germany.
The facial gestalt (overall facial morphology) is a characteristic clinical feature in many genetic disorders that is often essential for suspecting and establishing a specific diagnosis. Therefore, publishing images of individuals affected by pathogenic variants in disease-associated genes has been an important part of scientific communication. Furthermore, medical imaging data is also crucial for teaching and training deep-learning models such as GestaltMatcher.
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