Results 161 to 170 of about 19,356,818 (281)

A PERSPECTIVE ON QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ECOTOXICOLOGY [PDF]

Environmental Toxicology and Chemistry, 1985
openaire   +1 more source

Is an Apple an Orange? A Large Language Model Benchmark for Candidate Term Extraction and Subclass Decisions Against Upper Ontologies in Engineering and Materials Science

Advanced Engineering Materials, EarlyView.
Building machine‐readable vocabularies for materials science is slow, expert‐driven work. This study benchmarks 13 large language models on two of its first steps: finding candidate terms in engineering articles and deciding where they belong in a class hierarchy.
Thomas Bjarsch, Maximilian Holland, Klaus Drechsler, Johannes Schilp   +3 more
wiley   +1 more source

A Review of Quantitative Structure-Activity Relationship (QSAR) Models to Predict Thyroid Hormone System Disruption by Chemical Substances. [PDF]

Toxics
Evangelista M, Papa E.
europepmc   +1 more source

Mechanistic Studies on Aluminum-Catalyzed Ring-Opening Alternating Copolymerization of Maleic Anhydride with Epoxides: Ligand Effects and Quantitative Structure-Activity Relationship Model. [PDF]

Molecules, 2023
Xu X, Li H, Mehmood A, Chi K, Shi D, Wang Z, Wang B, Li Y, Luo Y.   +8 more
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

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

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

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

2D quantitative structure-activity relationships

Citation: '2D quantitative structure-activity relationships' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11399 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for ...
openaire   +1 more source