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scopus(14)
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
ArticleAbstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a sePalabras claves:1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum SimilarityAutores:Gallegos A., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusA general survey of molecular quantum similarity
ArticleAbstract: A comprehensive survey of the theoretical foundations and definitions associated with quantum similaPalabras claves:Atomic shell approximation, Convex sets, Definite positive operators, Density functions, discrete molecular representation, QSAR, QSPR, Quantum objects, Quantum similarity measures and indices, Similarity matrices, Tagged sets, vector semispacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusDetermination of unknown molecular properties in molecular spaces
ArticleAbstract: A new algorithm is described to evaluate the values of unknown molecular properties. The whole compuPalabras claves:Evaluation of unknown molecular properties, Molecular gram matrices, Molecular space, Parameter or descriptor space, QSAR, QSPR, quantum QSPR, Quantum Similarity, Similarity matrixAutores: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:scopusMolecular quantum similarity measures as an alternative to log P values in QSAR studies
ArticleAbstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),Palabras claves:1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSARAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures as descriptors for quantum QSAR
ArticleAbstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structurPalabras claves:Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSARAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMultimolecular polyhedra and QSPR
ArticleAbstract: A multimolecular polyhedron (MP) is defined when studying molecular sets. When any molecular set isPalabras claves:Density functions, MP Origin Shifts, Multimolecular polyhedra (MP), QSAR, QSPR, QSPR operators, Quantum MP (QMP), Quantum object sets, Quantum QSPR (QQSPR), Tagged setsAutores:Ramón Carbö-D̈orcaFuentes:scopusNotes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
ArticleAbstract: A general algorithm implementing a useful variant of quantum quantitative structure-property relatioPalabras claves:causality in QQSPR, Density functions, dimensionality paradox in QSPR, Molecular quantum similarity, Molecular space QSPR, nested do loops, origin shifted DF, QSAR, QSPR, Quantum object sets, quantum QSPRAutores:Ramón Carbö-D̈orcaFuentes:scopusIndex of Ideality of Correlation: new possibilities to validate QSAR: a case study
ArticleAbstract: New criterion of the pbkp_redictive potential of quantitative structure – property/activity relationPalabras 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:scopus