Results 161 to 170 of about 19,357,515 (242)

Mining Structural Information from Gas Chromatography-Electron-Impact Ionization-Mass Spectrometry Data for Analytical-Descriptor-Based Quantitative Structure-Activity Relationship. [PDF]

J Xenobiot
Zushi Y.
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

Quantitative Structure-Activity Relationship Models to Predict Cardiac Adverse Effects. [PDF]

Chem Res Toxicol
Mou Z, Volarath P, Racz R, Cross KP, Girireddy M, Chakravarti S, Stavitskaya L.   +6 more
europepmc   +1 more source

Towards combating antibiotic resistance by exploring the quantitative structure-activity relationship of NDM-1 inhibitors. [PDF]

EXCLI J, 2022
Yu T, Ahmad Malik A, Anuwongcharoen N, Eiamphungporn W, Nantasenamat C, Piacham T.   +5 more
europepmc   +1 more source

The PRIMA Thesaurus for Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa, Alexey Boubnov, Dario De Angelis, Catriona Eschke, Maximilian Kabbe, Felix Kraus, Mirco Panighel, Richard Thelen, Davide Valentinis   +8 more
wiley   +1 more source

Food Grade Synthesis of Hetero-Coupled Biflavones and 3D-Quantitative Structure-Activity Relationship (QSAR) Modeling of Antioxidant Activity. [PDF]

Antioxidants (Basel)
Zheng H, Yang X, Zhang Q, Toy JYH, Huang D.   +4 more
europepmc   +1 more source

Transmembrane behaviors and quantitative structure-activity relationship of dietary flavonoids in the presence of intestinal digestive products from different carbohydrate sources based on in vitro and in silico analysis. [PDF]

Food Chem X, 2023
Liu X, Ma S, Zhang Y, Fu Y, Cai S.
europepmc   +1 more source

Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying

Advanced Engineering Materials, EarlyView.
An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara, Vincent Rat, Quentin Dubreuil, Patrice Valorge, Simon Goutier, Alain Denoirjean, Olivier Messe, Céline Ruelle, Jean‐Philippe Poli   +8 more
wiley   +1 more source

Comprehensive safety evaluation of <i>Withania somnifera</i> (Ashwagandha): an AI-driven meta-analysis and quantitative structure-activity relationship based toxicity assessment. [PDF]

Front Nutr
Ronen Y, Ebert C, Tamim-Yecheskel BC, Zev S, Kantor O, Arbel HB.   +5 more
europepmc   +1 more source

Large-Scale Screening of Antifungal Peptides Based on Quantitative Structure-Activity Relationship. [PDF]

ACS Med Chem Lett, 2022
Zhang J, Yang L, Tian Z, Zhao W, Sun C, Zhu L, Huang M, Guo G, Liang G.   +8 more
europepmc   +1 more source