Results 141 to 150 of about 333,300 (289)

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

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

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

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

Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 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

Quantitative Structure-Activity Relationship

Japanese Journal of Pesticide Science, 2013
openaire   +2 more sources

Atomic Size Misfit for Electrocatalytic Small Molecule Activation

Advanced Functional Materials, EarlyView.
This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 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