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Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor.
J Chem Inf Model
January 2025
Department of Computer Science and Engineering, and Key Laboratory of Shanghai Education Commission for Intelligent Interaction and Cognitive Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Despite remarkable advancements in the organic synthesis field facilitated by the use of machine learning (ML) techniques, the prediction of reaction outcomes, including yield estimation, catalyst optimization, and mechanism identification, continues to pose a significant challenge. This challenge arises primarily from the lack of appropriate descriptors capable of retaining crucial molecular information for accurate prediction while also ensuring computational efficiency. This study presents a successful application of ML for predicting the performance of Ir-catalyzed allylic substitution reactions.
View Article and Find Full Text PDFLemon Juice-Infused PVA Nanofibers for the Development of Sustainable Antioxidant and Antibacterial Electrospun Hydrogel Biomaterials.
Biomacromolecules
January 2025
Department of Biosystems and Soft Matter, Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, Poland.
Cross-linking bonds adjacent polymer chains into a three-dimensional network. Cross-linked poly(vinyl alcohol) (PVA) turns into a hydrogel, insoluble structure exhibiting outstanding sorption properties. As an electrospinnable polymer, PVA enables the creation of nanofibrous hydrogels resembling biological tissues, thus ideal for nature-inspired platforms.
View Article and Find Full Text PDFUpgrading the Bioinspired Iron-Polyporphyrin Structures by Abiological Metals Toward New-Generation Reactive Oxygen Biocatalysts.
Nano Lett
December 2024
College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065, China.
Developing artificial enzymes based on organic molecules or polymers for reactive oxygen biocatalysis has broad applicability. Here, inspired by heme-based enzyme systems, we construct the abiological iron group metal-based polyporphyrin (Ru/Os-coordinated porphyrin-based biocatalyst, Ru/Os-PorBC) to serve as a new generation of efficient and versatile reactive oxygen species (ROS)-related biocatalyst. Due to the structural benefits, including excellent electron configuration, appropriate bandgap, and optimized adsorption and activation of reaction intermediates, Ru/Os-PorBC shows unparalleled ROS-production activities regarding maximum reaction rate and turnover numbers, which also demonstrates superior pH and temperature adaptability compared to natural enzymes.
View Article and Find Full Text PDFHow do patients determine when their inhaler is empty? Insights from an analysis of returned inhalers and a patient survey.
BMJ Open Respir Res
December 2024
Chiesi Ltd, Manchester, UK
Background: Inhalers are widely used for the management of asthma and chronic obstructive pulmonary disease. However, there is little knowledge about the extent to which an inhaler is used and when it is disposed of, despite the implications for an individual's health (when used beyond the recommended number of doses (overused)), and medicine wastage, healthcare costs and the environment (when discarded with remaining doses (underused)). To explore inhaler use, we assessed the number of doses remaining in pressurised metered-dose inhalers (pMDIs) returned via a Chiesi Inhaler Recycling scheme.
View Article and Find Full Text PDFDevelopment of a nano-specific safe-by-design module to identify risk management strategies.
Ann Work Expo Health
December 2024
TNO Research Group Risk Analysis for Prevention, Innovation and Development, Princetonlaan 6, PO Box 80015, Utrecht 3584 CB, The Netherlands.
This article describes the development of a Safe-by-Design (SbD) module and its integration into an easy-to-use tool, named the Nano Exposure Quantifier-Safe-by-Design (NEQ-SbD) tool. The NEQ-SbD tool guides its user to lower the exposure to nanomaterials at the worksite where nanomaterials are manipulated or handled during a wide range of activities. This allows the tool user with an informed decision to assess airborne exposure and to select, compare, and identify appropriate risk management measures (RMM).
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