Results 21 to 30 of about 33,280,657 (326)
Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
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Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2
Journal of Molecular Graphics and Modelling, 2020 The widespread problem of a 2019-novel coronavirus (SARS-CoV-2) strain outbreak in Wuhan, China has prompted a search for new drugs to protect against and treat this disease.
Kanchanok Kodchakorn +3 more
semanticscholar +1 more source
Patient-Specific Modeling of Diffuse Large B-Cell Lymphoma
Biomedicines, 2021 Personalized medicine aims to tailor treatment to patients based on their individual genetic or molecular background. Especially in diseases with a large molecular heterogeneity, such as diffuse large B-cell lymphoma (DLBCL), personalized medicine has ...
Kirsten Thobe +3 more
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Multiscale simulation strategies and mesoscale modelling of gas and liquid flows [PDF]
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009) +2 more
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Mathematics, 2022 (1) Background: In silico approaches to rational drug design are among the fastest evolving ones. Depending on the available structural information for the biomacromolecule and the small molecule, the in silico methods are classified as ligand- and ...
Dessislava Jereva +9 more
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QSAR Analysis of 5-Substituted-2-Benzoyl-aminobenzoic acids as PPAR Modulator
E-Journal of Chemistry, 2004 A quantitative structure activity relationship (QSAR) study on a series of analogs of 5-aryl thiazolidine-2, 4-diones with activity on PPAR-α and PPAR-γ was made using combination of various thermodynamic, electronic and spatial descriptors.
R. Hemalatha +3 more
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Geometric deep learning on molecular representations [PDF]
Nature Machine Intelligence, 2021 Geometric deep learning (GDL) is based on neural network architectures that incorporate and process symmetry information. GDL bears promise for molecular modelling applications that rely on molecular representations with different symmetry properties and
Kenneth Atz, F. Grisoni, G. Schneider
semanticscholar +1 more source
Towards a sustainable plant: Design of an anaerobic digester to enhance performance at the Mellousa WWTP [PDF]
E3S Web of ConferencesDemographic growth has led to an increase in the volume of wastewater discharged, resulting in large quantities of sludge. The objective is to optimize the purification performance through the design of an anaerobic digester and cogeneration from the ...
Chiadmi Imane +9 more
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Scientific Reports, 2019 Most estrogen receptor α (ERα) ligands target the ligand binding domain (LBD). Agonist 17β-estradiol (E2) and tamoxifen (TM, known SERM), bind to the same site within the LBD.
N. Puranik +5 more
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Molecular Modeling on the Web [PDF]
BioTechniques, 2001 With the worldwide genomic sequencing efforts producing a steady stream of data, the sequences of tens of thousands of proteins can now be determined. Understanding protein function requires knowledge of protein structure. Information on the 3-D structure of a protein can provide insight to the protein’s interactions with other molecules; this ...
openaire +3 more sources