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scopus(10)
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: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:scopusGeneralized polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
Conference ObjectAbstract: In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similariPalabras claves:Aromaticity, NOEL, Polansky, Quantum SimilarityAutores:Bultinck P., Fias S., Gallegos A., Ponec R., Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusNotes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
ArticleAbstract: Classical quantitative structure-properties relationship (QSPR) statistical techniques unavoidably pPalabras claves:Descriptor and molecular spaces, Fundamental QQSPR equation, Gram matrices, QSPR dimensionality paradox (QSPR DP), Quantum similarity matricesAutores:Gallegos A., Ramón Carbö-D̈orca, Sánchez A.Fuentes:scopusMaximal probability domains in linear molecules
ArticleAbstract: Regions of space are defined to maximize the probability to find a given number of electrons within.Palabras claves:Linear molecules; electron localization function (ELF), Maximal probability domainsAutores:Cancès E., Gallegos A., Lodier F., Ramón Carbö-D̈orca, Savin A.Fuentes:scopusModeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
ArticleAbstract: In this work, is studied the application, within a quantum similarity framework, of the recently desPalabras claves:Autores:Gallegos A., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusUnrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
ArticleAbstract: An computational-biostatistical approach, supported by ab initio optimizations of auxin-like moleculPalabras claves:auxin, Molecular quantum similarity measures, Plant growth regulation, Structure-activity relationshipAutores:Bultinck P., Ferro N., Gallegos A., Jacobsen H.J., Ramón Carbö-D̈orca, Reinard T.Fuentes:scopusSimilarity approach to QSAR: Application to antimycobacterial benzoxazines
ArticleAbstract: The antimycobacterial activity in six series of substituted 3-phenyl-2H-benzoxazine-2,4(3H)-dithionePalabras claves:Benzoxazine, Mycobacterium, Quantum molecular similarity, Theoretical QSAR models, TuberculostaticsAutores:Gallegos A., Ponec R., Ramón Carbö-D̈orca, Waisser K.Fuentes: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:scopusTopological quantum similarity indices and their use in QSAR: Application to several families of antimalarial compounds
ArticleAbstract: New 3D molecular topological indices are described. From the underlying theoretical foundation, it iPalabras claves:Autores:Besalu E., Gallegos A., Ramón Carbö-D̈orcaFuentes:scopus