Results 191 to 200 of about 19,356,818 (281)

Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling. [PDF]

Nat Commun
Zhang R, Nolte D, Sanchez-Villalobos C, Ghosh S, Pal R.   +4 more
europepmc   +1 more source

DigiChrom: A Domain Ontology for Semantic Representation of Trivalent Chromium Platings and Its Large Language Model‐Based Alignment With Multiple Mid‐Level Ontologies

Advanced Engineering Materials, EarlyView.
Digitalizing electroplating requires both domain knowledge and interoperability. This work introduces PlatOn, a domain ontology for trivalent chromium plating and coating characterization, and a hybrid pipeline that aligns it to a mid‐level reference ontology by combining eight similarity metrics with language model reasoning. Expert‐validated mappings
Janik Harter, Elena Garcia Trelles, Christoph Schweizer, Thomas Seifert, Christoph Baumer, Mahmoud Elkady, Katja Feige, Daniel Grimme, Edgar Hoffmann, Andreas Waibel, Anke Walter   +10 more
wiley   +1 more source

A Simple Machine Learning-Based Quantitative Structure-Activity Relationship Model for Predicting pIC₅₀ Inhibition Values of FLT3 Tyrosine Kinase. [PDF]

Pharmaceuticals (Basel)
Alcázar JJ, Sánchez I, Merino C, Monasterio B, Sajuria G, Miranda D, Díaz F, Campodónico PR.   +7 more
europepmc   +1 more source

High‐Resolution Corrosion Fingerprinting of Alloy Libraries via Microdroplet Spectroelectrochemistry

Advanced Engineering Materials, EarlyView.
Ionic‐liquid microdroplet spectroelectrochemistry enables stable, localized electrochemical measurements over extended timescales. By coupling impedance spectroscopy, wetting analysis, finite‐element simulations, and operando Raman spectroscopy, it disentangles geometrical and electrochemical effects, opening new opportunities for rapid corrosion ...
Ekaterina Kurchavova, Oumaïma Gharbi, Mireille Turmine, Vincent Vivier   +3 more
wiley   +1 more source

Design and Synthesis of Pleuromutilin Derivatives as Antibacterial Agents Using Quantitative Structure-Activity Relationship Model. [PDF]

Int J Mol Sci
Zhang J, Liu Q, Zhao H, Li G, Yi Y, Shang R.   +5 more
europepmc   +1 more source

OntOMat: Toward Ontology‐Based Product and Process Design Engineering and Optimization Solutions Fueling Circular Value Chains

Advanced Engineering Materials, EarlyView.
The OntOMat ontology establishes a structured framework for polymer matrix fiber reinforced composite materials, integrating manufacturing processes, characterization methods, and multiscale design through the VDI/VDE 3682 formalized process description standard.
Nicolas Christ, Jörg Hohe, Martin Kördel, Michael Giese, Niklas Toffert, Christian Seidel, Olaf Rehme, Patrik Schneider, Oliver Focke, Elie Abi Aoun, Claas Falldorf, Beñat Gutierrez, Alexandra Kühn, Sven Torstrick-von der Lieth, Christoph Herden, Erik Johannsen, Jan‐Uwe R. Schmidt, Felix Winkelmann, Andreas Schott, Daniel Schott   +19 more
wiley   +1 more source

Three-dimensional Quantitative Structure-activity Relationship, Molecular Docking and Absorption, Distribution, Metabolism, and Excretion Studies of Lidocaine Analogs Pertaining to Voltage-gated Sodium Channel Na_v1.7 Inhibition for the Management of Neuropathic Pain. [PDF]

Int J Appl Basic Med Res
Sharma S, Rana P, Dhingra N, Kaur T.
europepmc   +1 more source

Semantic Modeling in Materials Science and Engineering With Platform MaterialDigital Core Ontology 3.0

Advanced Engineering Materials, EarlyView.
The community‐driven Platform MaterialDigital Core Ontology (PMDco) 3.0 is introduced as a Basic Formal Ontology‐aligned semantic backbone for the processing–structure–properties paradigm in Materials Science and Engineering. Modular engineering, automated releases, and validation workflows are highlighted and key semantic patterns for materials ...
Markus Schilling, Philipp von Hartrott, Jörg Waitelonis, Thomas Hanke, Henk Birkholz, Hossein Beygi Nasrabadi, Khashayar Razghandi, Kamilla Zaripova, Felix Thonagel, Fabian Neuhaus, Martin Glauer, Lars Vogt, Harald Sack, Lutz Mädler, Bernd Bayerlein, Chris Eberl   +15 more
wiley   +1 more source

Hybrid 2D/3D-quantitative structure-activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides. [PDF]

Amino Acids
Yan Q, Wang F, Zhou B, Lin X.
europepmc   +1 more source

Distinct Microstructural Characteristic Lengths Defining Notch Fatigue Crack Initiation and Propagation, and Defect Tolerance in Advanced Steels

Advanced Engineering Materials, EarlyView.
Schematic representation of modes of microcrack nucleation, growth and temporary arrestment at different boundaries, with the criteria for crack propagation in three scenarios: (1) large notch, (2) defect/small sharp notch, and (3) long crack. This work revisits and integrates results on the fatigue behavior of advanced bainitic steels (in particular ...
Lucia Morales‐Rivas
wiley   +1 more source