Results 151 to 160 of about 19,357,515 (242)

Interpretable Quantitative Structure-Activity Relationship (QSAR) for identification of potent antifungal activity agents towards Candida albicans ATCC 2091. [PDF]

Mol Divers
Zapadka M, Łączkowski KZ, Budzyńska A, Maciejewski M, Dekowski P, Kupcewicz B.   +5 more
europepmc   +1 more source

Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models. [PDF]

Chem Res Toxicol, 2023
Herman D, Kańduła MM, Freitas LGA, van Dongen C, Le Van T, Mesens N, Jaensch S, Gustin E, Micholt L, Lardeau CH, Varsakelis C, Reumers J, Zoffmann S, Will Y, Peeters PJ, Ceulemans H.   +15 more
europepmc   +1 more source

Thermodynamic Pathways of Nonequilibrium Solidification in Wire‐Arc Additive Manufacturing Fe‐Based Multicomponent Alloy Structures

Advanced Engineering Materials, EarlyView.
Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios, Anthony Gonzalez, Aleksander Aleman, Tyler Dolmetsch, Tanaji Paul, Arvind Agarwal   +5 more
wiley   +1 more source

Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm. [PDF]

PLoS One
Ding S, Yang Y, Tan T, Wei Q, Shen Z, Liu Q, Song X, Wang Y, Nzila C, Chow CWK.   +9 more
europepmc   +1 more source

Virtual docking screening and quantitative structure-activity relationship studies to explore AKT and PI3K inhibitors acting on mTOR in cancers by theoretical biology and medical modeling. [PDF]

Contemp Oncol (Pozn), 2023
Kandoussi I, Abbou H, Haddoumi GE, Mansouri M, Belyamani L, Ibrahimi A.   +5 more
europepmc   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 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

Inflammation Unchecked: Concurrent Kawasaki Disease and Stevens‐Johnson Syndrome in an 18‐Month‐Old Child

Arthritis Care &Research, EarlyView.
Catherine Deffendall, Jodi Backalar, Elizabeth Acevedo Zapata, Adriana Della Porta, Lorin Bibb, Tyler Reese, Charlotte M. Brown   +6 more
wiley   +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