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scopus(57)
A 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:scopusA new insight on the quantum quantitative structure-properties relationships
Conference ObjectAbstract: The theoretical basis of quantum Quantitative Structure-Properties Relationship (QSPR) is analyzed.Palabras claves:Cramer steroids, Fundamental QQSPR equation, QQSPR algorithms, QQSPR operators, quantum QSPR, Quantum SimilarityAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusBinary Whale Optimization Algorithm with Logarithmic Decreasing Time-Varying Modified Sigmoid Transfer Function for Descriptor Selection Problem
Conference ObjectAbstract: In cheminformatics, choosing the right descriptors is a crucial step in improving predictive models,Palabras claves:ATS drug classification, Binary whale optimization algorithm, Modified logarithmic decreasing time-varying update technique, Time-varying transfer functionAutores:Abraham A., Muda A.K., Pratama S.F., Ramón Carbö-D̈orca, Yusof N.M.Fuentes:scopusAnalyzing the triple density molecular quantum similarity measures with the INDSCAL model
ArticleAbstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, aPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusAntimalarial 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:scopusConstruction of coherent nano quantitative structure-properties relationships (nano-QSPR) models and catastrophe theory
ArticleAbstract: The structure one can associate to coherent nano-quantitative structure-properties relationship (nanPalabras claves:Catastrophe theory, Nano-QSPR, Nanoparticle size role within nano-QSPR, Nanotechnology (nanotech), QSPRAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusCoulomb and overlap self-similarities: A comparative selectivity analysis of structure-function relationships for auxin-like molecules
ArticleAbstract: Auxins are defined mainly by a set of physiological actions, but the structure-effect relationship sPalabras claves:Autores:Bultinck P., Ferro N., Gallegos A., Jacobsen H.J., Ramón Carbö-D̈orca, Reinard T.Fuentes:scopusAmphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network
ArticleAbstract: Abstract: Amphetamine-type stimulants (ATS) drug analysis and identification are challenging and criPalabras claves:1D convolutional neural network, Amphetamine-type stimulants, Drug classification, Moment invariantsAutores:Mohd Yusof N., Muda A.K., Pratama S.F., 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:scopusApplication of promolecular ASA densities to graphical representation of density functions of macromolecular systems
ArticleAbstract: In this article we report the application of the Promolecular Atomic Shell Approximation (PromoleculPalabras claves:ASA, density function, Graphical representation, Macromolecular systems, MIDCOs, Promolecular densitiesAutores:Gironés X., Mezey P., Ramón Carbö-D̈orcaFuentes:scopus