Results 1 to 10 of about 4,289 (107)
Polynomiality of method for computing graph structure integral descriptor
Известия Томского политехнического университета: Инжиниринг георесурсов, 2019 The relevance of the research is caused by the necessity of developing the efficient method of invariant description and analysis of abstract structures of graph models.
V. K. Pogrebnoy, A. V. Pogrebnoy
doaj +3 more sources
Известия Томского политехнического университета: Инжиниринг георесурсов, 2019 The relevance of the research is caused by the unsolved problem of searching for the complete graph invariant and polynomial algorithm for its computing.
V. K. Pogrebnoy, A. V. Pogrebnoy
doaj +3 more sources
Integral descriptors of the vertical structure of the ocean [PDF]
Journal of Oceanography, 2009 We propose a simple polynomial expression for neutral density and nutrients as a function of potential temperature, pressure and salinity. The expression is applied to the 1988 North Atlantic A16N WOCE meridional section and the polynomial coefficients are calculated using an inverse technique.
Francisco Machín, Josep L. Pelegrí
openaire +1 more source
Catalytic ozonation mechanism over M1-N3C1 active sites
Nature Communications, 2023 The structure-activity relationship in catalytic ozonation remains unclear, hindering the understanding of activity origins. Here, we report activity trends in catalytic ozonation using a series of single-atom catalysts with well-defined M1-N3C1 (M ...
Dingren Ma +9 more
doaj +1 more source
Quantitative Structure–Activity Relationship Study of Bitter Di-, Tri- and Tetrapeptides Using Integrated Descriptors [PDF]
Molecules, 2019 New quantitative structure–activity relationship (QSAR) models for bitter peptides were built with integrated amino acid descriptors. Datasets contained 48 dipeptides, 52 tripeptides and 23 tetrapeptides with their reported bitter taste thresholds. Independent variables consisted of 14 amino acid descriptor sets. A bootstrapping soft shrinkage approach
Biyang Xu, Hau Yin Chung
openaire +3 more sources
Computing Correlation among the Graphs under Lexicographic Product via Zagreb Indices
Journal of Chemistry, 2021 A topological index (TI) is a numerical descriptor of a molecule structure or graph that predicts its different physical, biological, and chemical properties in a theoretical way avoiding the difficult and costly procedures of chemical labs.
Muhammad Javaid +3 more
doaj +1 more source
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
doaj +1 more source
Integrative Approaches for Predicting In Vivo Effects of Chemicals from their Structural Descriptors and the Results of Short-Term Biological Assays [PDF]
Current Topics in Medicinal Chemistry, 2014 Cheminformatics approaches such as Quantitative Structure Activity Relationship (QSAR) modeling have been used traditionally for predicting chemical toxicity. In recent years, high throughput biological assays have been increasingly employed to elucidate mechanisms of chemical toxicity and predict toxic effects of chemicals in vivo.
Yen Sia, Low +3 more
openaire +2 more sources
On Integral INICS Aromaticity of Pyridodiazepine Constitutional Isomers and Tautomers
Molecules, 2023 The structure, energetics, and aromaticity of c.a. 100 constitutional isomers and tautomers of pyrido[m,n]diazepines (m = 1, 2; n = 2, 3, 4, 5; m ≠ n) were studied at the B3LYP/cc-pVTZ level.
Małgorzata Jarończyk +2 more
doaj +1 more source
Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data [PDF]
Toxicological Sciences, 2012 Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction of in vivo toxicity of drug candidates or environmental chemicals, adding value to candidate selection in drug development or in a search for less hazardous and more sustainable alternatives for chemicals in commerce.
Ivan, Rusyn +4 more
openaire +2 more sources