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Journal of Mathematical Chemistry(7)
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About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation
ArticleAbstract: The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive powerPalabras claves:Fundamental QQSPR equation, Pbkp_redictions in QSPR molecular space, Pbkp_redictive algorithms in QQSPR, Quantum QSPR (QQSPR), Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusApplication of molecular quantum similarity to QSAR
ArticleAbstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecularPalabras claves:Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity MeasuresAutores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusFoundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
ArticleAbstract: This work presents a schematic description of the theoretical foundations of quantum similarity measPalabras claves:Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shellsAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusIndex of Ideality of Correlation: new possibilities to validate QSAR: a case study
ArticleAbstract: New criterion of the predictive potential of quantitative structure – property/activity relations (QPalabras claves:CORAL software, Fathead minnow, Index of ideality of correlation, Monte Carlo method, QSAR, ToxicityAutores:Ramón Carbö-D̈orca, Toropov A.A., Toropova A.P.Fuentes:scopusInward matrix products: Extensions and applications to quantum mechanical foundations of QSAR
ArticleAbstract: A special matrix product, the inward product, of two matrices is defined as an operation of internalPalabras claves:Approximate constrained solutions to linear systems, Boolean tagged sets, Hadamard algebra, Inward matrix product, QSAR, QSPR, Quantum Similarity, vector semispacesAutores:Ramón Carbö-D̈orcaFuentes:scopusSolutions to the Quantum QSPR problem in molecular spaces
ArticleAbstract: The molecular quantum similarity framework is used to present a new set of Quantum Quantitative StruPalabras claves:Fundamental QQSPR equation, Molecular density functions, Quantum mechanical expectation values, quantum QSPR, Quantum similarity measures, Reciprocal density spacesAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusStochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
ArticleAbstract: A stochastic transformation of quantum similarity matrices is described and its role in the field ofPalabras claves:Autores:Ramón Carbö-D̈orcaFuentes:scopusStructure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
ArticleAbstract: This work will try to study an application example of quantum similarity measures, in order to deterPalabras claves:Atomic shell approximation (ASA), Corticosteroid binding globulin (CBG), Molecular quantum similarity indices (MQSI), Molecular quantum similarity measures (MQSM), Multilinear regression (MLR), principal component analysis (PCA), Quantitative structure-activity relationships (QSAR), Topological matrix (TM), Topological quantum similarity indices (TQSI)Autores:Amat L., Besalu E., Lobato M., Ramón Carbö-D̈orcaFuentes:scopusStructure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity
ArticleAbstract: The establishment of quantitative structure-activity relationship (QSAR) models for the toxicity ofPalabras claves:Atomic Shell Approximation (ASA) density functions, Carcinogenic activity, Molecular quantum similarity measures (MQSM), Percutaneous absorption, Polycyclic aromatic hydrocarbons (PAHs), Quantitative structure-activity relationships (QSAR)Autores:Gallegos A., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusThree-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
ArticleAbstract: Predictive models based on tuned molecular quantum similarity measures and their application to obtaPalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus