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A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
ArticleAbstract: A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electronPalabras claves:Autores:Duran M., Mestres J., Ramón Carbö-D̈orca, Solà M.Fuentes:scopusNew chromene scaffolds for adenosine A<inf>2A</inf> receptors: Synthesis, pharmacology and structure-activity relationships
ArticleAbstract: In silico screening of a collection of 1584 academic compounds identified a small molecule hit for tPalabras claves:Adenosine receptors, Chromene scaffolds, G protein-coupled receptors, Knoevenagel condensation, Structure-activity relationshipAutores:Brea J., Castro M., Costa M., Filipe Miguel Areias, Gregori-Puigjané E., Loza M.I., Mestres J., Proença M.F.Fuentes:googlescopusIn silico directed chemical probing of the adenosine receptor family
ArticleAbstract: One of the grand challenges in chemical biology is identifying a small-molecule modulator for each iPalabras claves:Adenosine antagonists, Chemogenomics, Computational chemical biology, Target profilingAutores:Brea J., Carvalho M.A., Domínguez E., Filipe Miguel Areias, Gregori-Puigjané E., Gutiérrez-de-Terán H., Loza M.I., Mestres J., Proença M.F., Zaki M.Fuentes:googlescopusThe use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
ArticleAbstract: Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selecPalabras claves:Autores:Duran M., Mestres J., Oliva J.M., Ramón Carbö-D̈orca, Solà M.Fuentes:scopus