Department of Chemistry
Recent Submissions
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A comparison of analytical approaches to investigate associations for accelerometry-derived physical activity spectra with health and developmental outcomes in children
(Journal article; Peer reviewed, 2021)The use of high-resolution physical activity intensity spectra obtained from accelerometry can improve knowledge of associations with health and development beyond the use of traditional summary measures of intensity. The ... -
Interpretation of associations between the accelerometry physical activity spectrum and cardiometabolic health and locomotor skills in two cohorts of children using raw, log-transformed, or compositional data
(Journal article; Peer reviewed, 2020)It is discussed whether associations between accelerometer-derived physical activity intensities and outcomes should be analysed as absolute or relative data. The aim of the present study was to compare interpretation of ... -
Variable importance: Comparison of selectivity ratio and significance multivariate correlation for interpretation of latent‐variable regression models
(Journal article; Peer reviewed, 2020)This work examines the performance of significance multivariate correlation (sMC) and selectivity ratio (SR) for ranking variables according to their importance in latent-variable regressions (LVRs) models. Both indices ... -
Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines
(Journal article; Peer reviewed, 2020)Critical to advancing the uptake of olefin metathesis in leadingcontexts, including pharmaceutical manufacturing, is identification of highlyactive catalysts that resist decomposition. Amines constitute an aggressivechallenge ... -
Qualification of New Methods for Measuring In-Situ Rheology of Non-Newtonian Fluids in Porous Media
(Journal article; Peer reviewed, 2020)Pressure drop (ΔP) versus volumetric injection rate (Q) data from linear core floods have typically been used to measure in situ rheology of non-Newtonian fluids in porous media. However, linear flow is characterized by ... -
Novel and colourful flavonoids - characterisation, secondary structures and properties
(Doctoral thesis, 2021-06-03)This dissertation focuses on isolation and structural elucidation of flavonoid pigments. The properties of these pigments have been explored, in terms of their chemical properties, especially regarding secondary structures ... -
Z-Selective Monothiolate Ruthenium Indenylidene Olefin Metathesis Catalysts
(Journal article; Peer reviewed, 2020)Ru-alkylidenes bearing sterically demanding arylthiolate ligands (SAr) constitute one of only two classes of catalyst that are Z-selective in metathesis of 1-alkenes. Of particular interest are complexes bearing pyridine ... -
Unsaturated and Benzannulated N-Heterocyclic Carbene Complexes of Titanium and Hafnium: Impact on Catalysts Structure and Performance in Copolymerization of Cyclohexene Oxide with CO2
(Journal article; Peer reviewed, 2020)Tridentate, bis-phenolate N-heterocyclic carbenes (NHCs) are among the ligands giving the most selective and active group 4-based catalysts for the copolymerization of cyclohexene oxide (CHO) with CO2. In particular, ligands ... -
Anthocyanin Profile and Antioxidant Property of Anti-asthma Flowers of Cordyline terminalis (L.) Kunth (Agavaceae)
(Journal article; Peer reviewed, 2020)Cordyline terminalis flower is traditionally used to treat asthma and the purple color of the flower is suggestive of anthocyanins. The purpose of this study was to characterize and determine the antioxidant property of ... -
Acylated Flavone O-Glucuronides from the Aerial Parts of Nepeta curviflora
(Journal article; Peer reviewed, 2020)Nepeta curviflora Boiss. (Syrian catnip) is native to the Middle East. This medicinal plant is commonly used against nervous disorders, rheumatic pains, and high blood pressure. Herbal infusions prepared from various Nepeta ... -
Characterization of a Natural, Stable, Reversible and Colourful Anthocyanidin Network from Sphagnum Moss Based Mainly on the Yellow Trans‐Chalcone and Red Flavylium Cation Forms
(Journal article; Peer reviewed, 2021)Anthocyanins with various functions in nature are one of the most important sources of colours in plants. They are based on anthocyanidins or 3-deoxyanthocyanidins having in common a C15-skeleton and are unique in terms ... -
The multivariate physical activity signature associated with metabolic health in children and youth: An International Children's Accelerometry Database (ICAD) analysis
(Journal article; Peer reviewed, 2020)There is solid evidence for an association between physical activity and metabolic health outcomes in children and youth, but for methodological reasons most studies describe the intensity spectrum using only a few summary ... -
Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst
(Journal article; Peer reviewed, 2020)Ethylene is known to readily decompose ruthenium-based olefin metathesis catalysts, such as Grubbs second-generation catalyst (GII), by forming the unsubstituted ruthenacyclobutane (Ru-2) that may undergo a 1,2-H shift and ... -
Scope of 3D shape-based approaches in predicting the macromolecular targets of structurally complex small molecules including natural products and macrocyclic ligands
(Journal article; Peer reviewed, 2020)A plethora of similarity-based, network-based, machine learning, docking and hybrid approaches for predicting the macromolecular targets of small molecules are available today and recognized as valuable tools for providing ... -
Volumetric properties of the nucleosides adenosine, cytidine, and uridine in aqueous solution at T = (288.15 and 313.15) K and p = (10 to 100) MPa
(Journal article; Peer reviewed, 2019)Speeds of sound have been measured for aqueous solutions of the nucleosides adenosine, cytidine, and uridine at the temperatures T = (288.15 and 313.15) K and at the pressures p = (10, 20, 40, 60, 80, and 100) MPa. Using ... -
Conformator: A Novel Method for the Generation of Conformer Ensembles
(Journal article; Peer reviewed, 2019)Computer-aided drug design methods such as docking, pharmacophore searching, 3D database searching, and the creation of 3D-QSAR models need conformational ensembles to handle the flexibility of small molecules. Here, we ... -
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules
(Journal article; Peer reviewed, 2019)A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ... -
Conjugated ynones in organic synthesis
(Journal article; Peer reviewed, 2019)This review article will consider the preparation and application of ynones in synthetic organic chemistry. Concerning the preparation of these bifunctional compounds, several methodologies starting from propargyl alcohols, ... -
FAME 3: Predicting the sites of metabolism in synthetic compounds and natural products for phase 1 and phase 2 metabolic enzymes
(Journal article; Peer reviewed, 2019)In this work we present the third generation of FAst MEtabolizer (FAME 3), a collection of extra trees classifiers for the prediction of sites of metabolism (SoMs) in small molecules such as drugs, druglike compounds, ... -
Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters
(Journal article; Peer reviewed, 2019)Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially ...
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