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Molecular quantum similarity-based QSARs for binding affinities of several steroid sets
ArticleAbstract: The application of Molecular Quantum Similarity Measures (MQSM) to correlate biological activities fPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes: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:scopusModeling large macromolecular structures using promolecular densities
ArticleAbstract: A procedure to easily construct fitted density functions is presented. This methodology, based on thPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
ArticleAbstract: A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. TPalabras claves:Autores:Gironés X., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusMolecular basis of linear free energy relationships. The nature of inductive effect in aliphatic series
ArticleAbstract: The nature of inductive substituent effect on the acidity of aliphatic carboxylic acids was analyzedPalabras claves:Autores:Gironés X., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusUsing molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems
ArticleAbstract: The application of molecular quantum similarity measures (MQSM) to correlate physicochemical propertPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusQuantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
ArticleAbstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functioPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum similarity superposition algorithm (QSSA): A consistent scheme for molecular alignment and molecular similarity based on quantum chemistry
ArticleAbstract: The use of the molecular quantum similarity overlap measure for molecular alignment is investigated.Palabras claves:Autores:Bultinck P., Gironés X., Kuppens T., Ramón Carbö-D̈orcaFuentes:scopus