Results 151 to 160 of about 1,615,291 (236)

Accelerating Discovery of Leukemia Inhibitors Using AI-Driven Quantitative Structure-Activity Relationship: Algorithm Development and Validation. [PDF]

JMIR AI
Kakraba S, Agyemang EF, Shmookler Reis RJ.   +2 more
europepmc   +1 more source

Quantitative structure-activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes. [PDF]

Sci Rep, 2022
Hamzehali H, Lotfi S, Ahmadi S, Kumar P.
europepmc   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Machine Learning-Enhanced Quantitative Structure-Activity Relationship Modeling for DNA Polymerase Inhibitor Discovery: Algorithm Development and Validation. [PDF]

JMIR AI
Kakraba S, Ayyadevara S, Yadem Clement A, Abraham KE, Compadre CM, Shmookler Reis RJ.   +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

Biomass Native Structure Into Functional Carbon‐Based Catalysts for Fenton‐Like Reactions

Advanced Functional Materials, EarlyView.
This study indicates that eight biomasses with 2D flaky and 1D acicular structures influence surface O types, morphology, defects, N doping, sp2 C, and Co nanoparticles loading in three series of carbon, N‐doped carbon, and cobalt/graphitic carbon. This work identifies how these structural factors impact catalytic pathways, enhancing selective electron
Wenjie Tian, Jingkai Lin, Zhihao Tian, Selusiwe Ncube, Huayang Zhang, Emiliano Cortés, Hongqi Sun, Shaobin Wang   +7 more
wiley   +1 more source

Quantitative Structure-Activity Relationship Modeling and Molecular Docking Studies of TgCDPK1 Inhibitors in Toxoplasma gondii. [PDF]

Microbiologyopen
Lesani S, Tavalla M, Eslami G, Boozhmehrani MJ.   +3 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

Tuning the Dielectric Properties of Individual Clay Nanosheets by Interlayer Composition: Toward Nano‐Electret Materials

Advanced Functional Materials, EarlyView.
The dielectric properties of clays are studied on the level of individual monolayers and functional double stacks. The material breakdown characteristics and charge storage performance are analyzed. For illustration, a defined charge pattern representing a cuneiform character is produced, written into a microscopic clay tile, referencing the origins of
Sebastian Gödrich, Paul Markus, Matthias Stöter, Bernhard Biersack, Rainer Schobert, Josef Breu, Georg Papastavrou   +6 more
wiley   +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