Journal of chemical information and modeling
Jul 14, 2025
Catalytic epoxidations are key chemical processes serving as essential steps in the synthesis of commercially valuable compounds. This study presents an innovative supervised machine learning (ML) model to predict the reaction yield of the vanadium-c...
International journal of biological macromolecules
Jun 1, 2025
The prenylation of aromatic compounds significantly enhances their metabolic stability and bioactivity. Prenyltransferases, as essential biocatalysts, facilitate the regioselective transfer of prenyl groups from donors to aromatic substrates. This re...
In this study, machine learning (ML) models coupled with genetic algorithm (GA) and particle swarm optimization (PSO) were applied to predict the relative influence of experimental parameters of photocatalytic dye removal. Specifically, the impact of...
The effective removal of organic pollutants from wastewater necessitates the development of advanced photocatalytic materials. This study explores the application of machine learning algorithms to predict the degradation efficiency of PRM using green...
This paper assesses the presentation of Gradient Boosting Regression (GBR), Ridge Regression (RR), and Particle Swarm Optimization (PSO) models in improving the photocatalytic destruction of antibiotic utilizing a UV/ZrO₂/NaOCl system. The GBR model ...
Catalytic constant (Kcat) is to describe the efficiency of catalyzing reactions. The Kcat value of an enzyme-substrate pair indicates the rate an enzyme converts saturated substrates into product during the catalytic process. However, it is challengi...
Enzyme design has struggled to emulate the complexity and catalytic proficiency of natural enzymes. Lauko et al. show that with the help of deep learning, the design of serine hydrolases that rival nature's ingenuity is possible.
The enzyme turnover rate, ${k}_{cat}$, quantifies enzyme kinetics by indicating the maximum efficiency of enzyme catalysis. Despite its importance, ${k}_{cat}$ values remain scarce in databases for most organisms, primarily because of the cost of exp...
Protein engineering, design & selection : PEDS
Jan 21, 2023
Identifying function-enhancing enzyme variants is a 'holy grail' challenge in protein science because it will allow researchers to expand the biocatalytic toolbox for late-stage functionalization of drug-like molecules, environmental degradation of p...
Catalyst optimization for enantioselective transformations has traditionally relied on empirical evaluation of catalyst properties. Although this approach has been successful in the past it is intrinsically limited and inefficient. To address this pr...
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